tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate

C140H211F2N17O20 — CID 159240639

IUPACtert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCCC2)c(N)c1.CCOC(=O)c1ccc(CC2CCCCCCC2)c(N)c1.CCOC(=O)c1ccc(CC2CCCCCCCCCCC2)c(N)c1.CCOC(=O)c1ccc(NC2CCC(F)(F)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCC(N)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCNCC2)c(N)c1
InChIInChI=1S/C22H35NO2.C20H31N3O4.C19H29N3O4.C18H27NO2.C17H25NO2.C15H20F2N2O2.C15H23N3O2.C14H21N3O2/c1-2-25-22(24)20-15-14-19(21(23)17-20)16-18-12-10-8-6-4-3-5-7-9-11-13-18;1-5-26-18(24)13-6-11-17(16(21)12-13)22-14-7-9-15(10-8-14)23-19(25)27-20(2,3)4;1-5-25-17(23)13-6-7-16(15(20)12-13)21-14-8-10-22(11-9-14)18(24)26-19(2,3)4;1-2-21-18(20)16-11-10-15(17(19)13-16)12-14-8-6-4-3-5-7-9-14;1-2-20-17(19)15-10-9-14(16(18)12-15)11-13-7-5-3-4-6-8-13;1-2-21-14(20)10-3-4-13(12(18)9-10)19-11-5-7-15(16,17)8-6-11;1-2-20-15(19)10-3-8-14(13(17)9-10)18-12-6-4-11(16)5-7-12;1-2-19-14(18)10-3-4-13(12(15)9-10)17-11-5-7-16-8-6-11/h14-15,17-18H,2-13,16,23H2,1H3;6,11-12,14-15,22H,5,7-10,21H2,1-4H3,(H,23,25);6-7,12,14,21H,5,8-11,20H2,1-4H3;10-11,13-14H,2-9,12,19H2,1H3;9-10,12-13H,2-8,11,18H2,1H3;3-4,9,11,19H,2,5-8,18H2,1H3;3,8-9,11-12,18H,2,4-7,16-17H2,1H3;3-4,9,11,16-17H,2,5-8,15H2,1H3
InChIKeyKUAWRHWNFOLMAJ-UHFFFAOYSA-N
MW2490.32 g/mol
LogP28.34
Rot. Bonds33

About tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate

tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate (PubChem CID 159240639) has the molecular formula C140H211F2N17O20 and a molecular weight of 2490.32 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate
PubChem CID159240639
Molecular FormulaC140H211F2N17O20
Molecular Weight2490.32 g/mol
Exact Mass2488.60
IUPAC Nametert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCCC2)c(N)c1.CCOC(=O)c1ccc(CC2CCCCCCC2)c(N)c1.CCOC(=O)c1ccc(CC2CCCCCCCCCCC2)c(N)c1.CCOC(=O)c1ccc(NC2CCC(F)(F)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCC(N)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCNCC2)c(N)c1
InChIInChI=1S/C22H35NO2.C20H31N3O4.C19H29N3O4.C18H27NO2.C17H25NO2.C15H20F2N2O2.C15H23N3O2.C14H21N3O2/c1-2-25-22(24)20-15-14-19(21(23)17-20)16-18-12-10-8-6-4-3-5-7-9-11-13-18;1-5-26-18(24)13-6-11-17(16(21)12-13)22-14-7-9-15(10-8-14)23-19(25)27-20(2,3)4;1-5-25-17(23)13-6-7-16(15(20)12-13)21-14-8-10-22(11-9-14)18(24)26-19(2,3)4;1-2-21-18(20)16-11-10-15(17(19)13-16)12-14-8-6-4-3-5-7-9-14;1-2-20-17(19)15-10-9-14(16(18)12-15)11-13-7-5-3-4-6-8-13;1-2-21-14(20)10-3-4-13(12(18)9-10)19-11-5-7-15(16,17)8-6-11;1-2-20-15(19)10-3-8-14(13(17)9-10)18-12-6-4-11(16)5-7-12;1-2-19-14(18)10-3-4-13(12(15)9-10)17-11-5-7-16-8-6-11/h14-15,17-18H,2-13,16,23H2,1H3;6,11-12,14-15,22H,5,7-10,21H2,1-4H3,(H,23,25);6-7,12,14,21H,5,8-11,20H2,1-4H3;10-11,13-14H,2-9,12,19H2,1H3;9-10,12-13H,2-8,11,18H2,1H3;3-4,9,11,19H,2,5-8,18H2,1H3;3,8-9,11-12,18H,2,4-7,16-17H2,1H3;3-4,9,11,16-17H,2,5-8,15H2,1H3
InChIKeyKUAWRHWNFOLMAJ-UHFFFAOYSA-N
XLogP28.34
TPSA584.63 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds33
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002490.32
LogP ≤ 528.34
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate with MolForge

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Related Compounds

ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
CID 157128896
ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
CID 156760935
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
CID 130332687
tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 158658010
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702
tert-butyl 4-[2-[5-ethoxycarbonyl-2-(trifluoromethyl)anilino]propyl]piperidine-1-carboxylate
CID 156761348
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate?
The IUPAC name of tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate (CID 159240639) is tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate.
What is the SMILES notation for tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate?
The canonical SMILES for tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate is CCOC(=O)c1ccc(CC2CCCCCC2)c(N)c1.CCOC(=O)c1ccc(CC2CCCCCCC2)c(N)c1.CCOC(=O)c1ccc(CC2CCCCCCCCCCC2)c(N)c1.CCOC(=O)c1ccc(NC2CCC(F)(F)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCC(N)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(N)c1.CCOC(=O)c1ccc(NC2CCNCC2)c(N)c1.
What is the InChIKey of tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate?
The InChIKey is KUAWRHWNFOLMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2.C20H31N3O4.C19H29N3O4.C18H27NO2.C17H25NO2.C15H20F2N2O2.C15H23N3O2.C14H21N3O2/c1-2-25-22(24)20-15-14-19(21(23)17-20)16-18-12-10-8-6-4-3-5-7-9-11-13-18;1-5-26-18(24)13-6-11-17(16(21)12-13)22-14-7-9-15(10-8-14)23-19(25)27-20(2,3)4;1-5-25-17(23)13-6-7-16(15(20)12-13)21-14-8-10-22(11-9-14)18(24)26-19(2,3)4;1-2-21-18(20)16-11-10-15(17(19)13-16)12-14-8-6-4-3-5-7-9-14;1-2-20-17(19)15-10-9-14(16(18)12-15)11-13-7-5-3-4-6-8-13;1-2-21-14(20)10-3-4-13(12(18)9-10)19-11-5-7-15(16,17)8-6-11;1-2-20-15(19)10-3-8-14(13(17)9-10)18-12-6-4-11(16)5-7-12;1-2-19-14(18)10-3-4-13(12(15)9-10)17-11-5-7-16-8-6-11/h14-15,17-18H,2-13,16,23H2,1H3;6,11-12,14-15,22H,5,7-10,21H2,1-4H3,(H,23,25);6-7,12,14,21H,5,8-11,20H2,1-4H3;10-11,13-14H,2-9,12,19H2,1H3;9-10,12-13H,2-8,11,18H2,1H3;3-4,9,11,19H,2,5-8,18H2,1H3;3,8-9,11-12,18H,2,4-7,16-17H2,1H3;3-4,9,11,16-17H,2,5-8,15H2,1H3.
What are the key properties of tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate?
tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate has a molecular weight of 2490.32 g/mol, XLogP of 28.34, 33 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-4-ethoxycarbonylanilino)piperidine-1-carboxylate;ethyl 3-amino-4-[(4-aminocyclohexyl)amino]benzoate;ethyl 3-amino-4-(cyclododecylmethyl)benzoate;ethyl 3-amino-4-(cycloheptylmethyl)benzoate;ethyl 3-amino-4-(cyclooctylmethyl)benzoate;ethyl 3-amino-4-[(4,4-difluorocyclohexyl)amino]benzoate;ethyl 3-amino-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoate;ethyl 3-amino-4-(piperidin-4-ylamino)benzoate is sourced from PubChem (CID 159240639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).