1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate

C147H235N13O18 — CID 159290594

IUPAC1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate
SMILESCC(C)(C)OC(=O)NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.CC(C)(C)OC(=O)c1ccc(CC2CCCCCCC2)c(N)c1.CCCC(=O)c1ccc(CC2CCCCCCC2)c(N)c1.CCCCCCCCCCOC(=O)c1ccc(NC2CCCCC2)c(N)c1.CCCCCCCCN(CCCCCCCC)c1ccc(C(=O)OCC)cc1N.NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.Nc1cc(C(=O)OCCN2CCOCC2)ccc1NC1CCCCC1
InChIInChI=1S/C25H44N2O2.C23H36N2O5.C23H38N2O2.C20H31NO2.C19H29N3O3.C19H29NO.C18H28N2O3/c1-4-7-9-11-13-15-19-27(20-16-14-12-10-8-5-2)24-18-17-22(21-23(24)26)25(28)29-6-3;1-23(2,3)30-22(27)25-11-12-28-13-14-29-21(26)19-10-9-18(20(24)16-19)15-17-7-5-4-6-8-17;1-2-3-4-5-6-7-8-12-17-27-23(26)19-15-16-22(21(24)18-19)25-20-13-10-9-11-14-20;1-20(2,3)23-19(22)17-12-11-16(18(21)14-17)13-15-9-7-5-4-6-8-10-15;20-17-14-15(6-7-18(17)21-16-4-2-1-3-5-16)19(23)25-13-10-22-8-11-24-12-9-22;1-2-8-19(21)17-12-11-16(18(20)14-17)13-15-9-6-4-3-5-7-10-15;19-8-9-22-10-11-23-18(21)16-7-6-15(17(20)13-16)12-14-4-2-1-3-5-14/h17-18,21H,4-16,19-20,26H2,1-3H3;9-10,16-17H,4-8,11-15,24H2,1-3H3,(H,25,27);15-16,18,20,25H,2-14,17,24H2,1H3;11-12,14-15H,4-10,13,21H2,1-3H3;6-7,14,16,21H,1-5,8-13,20H2;11-12,14-15H,2-10,13,20H2,1H3;6-7,13-14H,1-5,8-12,19-20H2
InChIKeyLABIWARBNYVUDK-UHFFFAOYSA-N
MW2472.57 g/mol
LogP32.68
Rot. Bonds60

About 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate

1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate (PubChem CID 159290594) has the molecular formula C147H235N13O18 and a molecular weight of 2472.57 g/mol. Its IUPAC name is 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate.

Molecular Properties

Compound Name1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate
PubChem CID159290594
Molecular FormulaC147H235N13O18
Molecular Weight2472.57 g/mol
Exact Mass2470.79
IUPAC Name1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate
SMILESCC(C)(C)OC(=O)NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.CC(C)(C)OC(=O)c1ccc(CC2CCCCCCC2)c(N)c1.CCCC(=O)c1ccc(CC2CCCCCCC2)c(N)c1.CCCCCCCCCCOC(=O)c1ccc(NC2CCCCC2)c(N)c1.CCCCCCCCN(CCCCCCCC)c1ccc(C(=O)OCC)cc1N.NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.Nc1cc(C(=O)OCCN2CCOCC2)ccc1NC1CCCCC1
InChIInChI=1S/C25H44N2O2.C23H36N2O5.C23H38N2O2.C20H31NO2.C19H29N3O3.C19H29NO.C18H28N2O3/c1-4-7-9-11-13-15-19-27(20-16-14-12-10-8-5-2)24-18-17-22(21-23(24)26)25(28)29-6-3;1-23(2,3)30-22(27)25-11-12-28-13-14-29-21(26)19-10-9-18(20(24)16-19)15-17-7-5-4-6-8-17;1-2-3-4-5-6-7-8-12-17-27-23(26)19-15-16-22(21(24)18-19)25-20-13-10-9-11-14-20;1-20(2,3)23-19(22)17-12-11-16(18(21)14-17)13-15-9-7-5-4-6-8-10-15;20-17-14-15(6-7-18(17)21-16-4-2-1-3-5-16)19(23)25-13-10-22-8-11-24-12-9-22;1-2-8-19(21)17-12-11-16(18(20)14-17)13-15-9-6-4-3-5-7-10-15;19-8-9-22-10-11-23-18(21)16-7-6-15(17(20)13-16)12-14-4-2-1-3-5-14/h17-18,21H,4-16,19-20,26H2,1-3H3;9-10,16-17H,4-8,11-15,24H2,1-3H3,(H,25,27);15-16,18,20,25H,2-14,17,24H2,1H3;11-12,14-15H,4-10,13,21H2,1-3H3;6-7,14,16,21H,1-5,8-13,20H2;11-12,14-15H,2-10,13,20H2,1H3;6-7,13-14H,1-5,8-12,19-20H2
InChIKeyLABIWARBNYVUDK-UHFFFAOYSA-N
XLogP32.68
TPSA479.59 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds60
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002472.57
LogP ≤ 532.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate?
The IUPAC name of 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate (CID 159290594) is 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate.
What is the SMILES notation for 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate?
The canonical SMILES for 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate is CC(C)(C)OC(=O)NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.CC(C)(C)OC(=O)c1ccc(CC2CCCCCCC2)c(N)c1.CCCC(=O)c1ccc(CC2CCCCCCC2)c(N)c1.CCCCCCCCCCOC(=O)c1ccc(NC2CCCCC2)c(N)c1.CCCCCCCCN(CCCCCCCC)c1ccc(C(=O)OCC)cc1N.NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.Nc1cc(C(=O)OCCN2CCOCC2)ccc1NC1CCCCC1.
What is the InChIKey of 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate?
The InChIKey is LABIWARBNYVUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O2.C23H36N2O5.C23H38N2O2.C20H31NO2.C19H29N3O3.C19H29NO.C18H28N2O3/c1-4-7-9-11-13-15-19-27(20-16-14-12-10-8-5-2)24-18-17-22(21-23(24)26)25(28)29-6-3;1-23(2,3)30-22(27)25-11-12-28-13-14-29-21(26)19-10-9-18(20(24)16-19)15-17-7-5-4-6-8-17;1-2-3-4-5-6-7-8-12-17-27-23(26)19-15-16-22(21(24)18-19)25-20-13-10-9-11-14-20;1-20(2,3)23-19(22)17-12-11-16(18(21)14-17)13-15-9-7-5-4-6-8-10-15;20-17-14-15(6-7-18(17)21-16-4-2-1-3-5-16)19(23)25-13-10-22-8-11-24-12-9-22;1-2-8-19(21)17-12-11-16(18(20)14-17)13-15-9-6-4-3-5-7-10-15;19-8-9-22-10-11-23-18(21)16-7-6-15(17(20)13-16)12-14-4-2-1-3-5-14/h17-18,21H,4-16,19-20,26H2,1-3H3;9-10,16-17H,4-8,11-15,24H2,1-3H3,(H,25,27);15-16,18,20,25H,2-14,17,24H2,1H3;11-12,14-15H,4-10,13,21H2,1-3H3;6-7,14,16,21H,1-5,8-13,20H2;11-12,14-15H,2-10,13,20H2,1H3;6-7,13-14H,1-5,8-12,19-20H2.
What are the key properties of 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate?
1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate has a molecular weight of 2472.57 g/mol, XLogP of 32.68, 60 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(cyclooctylmethyl)phenyl]butan-1-one;2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;tert-butyl 3-amino-4-(cyclooctylmethyl)benzoate;decyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-amino-4-(dioctylamino)benzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-morpholin-4-ylethyl 3-amino-4-(cyclohexylamino)benzoate is sourced from PubChem (CID 159290594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).