2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate

C81H112N20O15 — CID 158861807

IUPAC2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CNC(=O)NCc2ccc(N)cc2)C1.COC(=O)C1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1.Nc1ccc(CNC(=O)NCC(=O)N2CCCCC2)cc1.Nc1ccc(CNC(=O)NCC(=O)N2CCOCC2)cc1.Nc1ccc(CNC(=O)NCC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C18H26N4O4.C18H22N4O2.C16H22N4O4.C15H22N4O2.C14H20N4O3/c1-2-26-17(24)14-4-3-9-22(12-14)16(23)11-21-18(25)20-10-13-5-7-15(19)8-6-13;19-16-8-6-15(7-9-16)12-21-18(24)22-13-17(23)20-11-10-14-4-2-1-3-5-14;1-24-15(22)13-3-2-8-20(13)14(21)10-19-16(23)18-9-11-4-6-12(17)7-5-11;16-13-6-4-12(5-7-13)10-17-15(21)18-11-14(20)19-8-2-1-3-9-19;15-12-3-1-11(2-4-12)9-16-14(20)17-10-13(19)18-5-7-21-8-6-18/h5-8,14H,2-4,9-12,19H2,1H3,(H2,20,21,25);1-9H,10-13,19H2,(H,20,23)(H2,21,22,24);4-7,13H,2-3,8-10,17H2,1H3,(H2,18,19,23);4-7H,1-3,8-11,16H2,(H2,17,18,21);1-4H,5-10,15H2,(H2,16,17,20)
InChIKeyJATDAJKKNUZXKU-UHFFFAOYSA-N
MW1605.91 g/mol
LogP3.54
Rot. Bonds26

About 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate

2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 158861807) has the molecular formula C81H112N20O15 and a molecular weight of 1605.91 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID158861807
Molecular FormulaC81H112N20O15
Molecular Weight1605.91 g/mol
Exact Mass1604.86
IUPAC Name2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CNC(=O)NCc2ccc(N)cc2)C1.COC(=O)C1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1.Nc1ccc(CNC(=O)NCC(=O)N2CCCCC2)cc1.Nc1ccc(CNC(=O)NCC(=O)N2CCOCC2)cc1.Nc1ccc(CNC(=O)NCC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C18H26N4O4.C18H22N4O2.C16H22N4O4.C15H22N4O2.C14H20N4O3/c1-2-26-17(24)14-4-3-9-22(12-14)16(23)11-21-18(25)20-10-13-5-7-15(19)8-6-13;19-16-8-6-15(7-9-16)12-21-18(24)22-13-17(23)20-11-10-14-4-2-1-3-5-14;1-24-15(22)13-3-2-8-20(13)14(21)10-19-16(23)18-9-11-4-6-12(17)7-5-11;16-13-6-4-12(5-7-13)10-17-15(21)18-11-14(20)19-8-2-1-3-9-19;15-12-3-1-11(2-4-12)9-16-14(20)17-10-13(19)18-5-7-21-8-6-18/h5-8,14H,2-4,9-12,19H2,1H3,(H2,20,21,25);1-9H,10-13,19H2,(H,20,23)(H2,21,22,24);4-7,13H,2-3,8-10,17H2,1H3,(H2,18,19,23);4-7H,1-3,8-11,16H2,(H2,17,18,21);1-4H,5-10,15H2,(H2,16,17,20)
InChIKeyJATDAJKKNUZXKU-UHFFFAOYSA-N
XLogP3.54
TPSA507.92 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001605.91
LogP ≤ 53.54
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 67257573
ethyl 1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 3789651
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416
ethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993724
1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 53261396
ethyl (2S)-1-[(2S)-1-[2-(4-phenylbutanoylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 11704913
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
ethyl 1-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperidine-3-carboxylate
CID 3237335
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426064
1-(cyclopentanecarbonyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrolidine-2-carboxamide
CID 166197517

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate (CID 158861807) is 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN(C(=O)CNC(=O)NCc2ccc(N)cc2)C1.COC(=O)C1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1.Nc1ccc(CNC(=O)NCC(=O)N2CCCCC2)cc1.Nc1ccc(CNC(=O)NCC(=O)N2CCOCC2)cc1.Nc1ccc(CNC(=O)NCC(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is JATDAJKKNUZXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.C18H22N4O2.C16H22N4O4.C15H22N4O2.C14H20N4O3/c1-2-26-17(24)14-4-3-9-22(12-14)16(23)11-21-18(25)20-10-13-5-7-15(19)8-6-13;19-16-8-6-15(7-9-16)12-21-18(24)22-13-17(23)20-11-10-14-4-2-1-3-5-14;1-24-15(22)13-3-2-8-20(13)14(21)10-19-16(23)18-9-11-4-6-12(17)7-5-11;16-13-6-4-12(5-7-13)10-17-15(21)18-11-14(20)19-8-2-1-3-9-19;15-12-3-1-11(2-4-12)9-16-14(20)17-10-13(19)18-5-7-21-8-6-18/h5-8,14H,2-4,9-12,19H2,1H3,(H2,20,21,25);1-9H,10-13,19H2,(H,20,23)(H2,21,22,24);4-7,13H,2-3,8-10,17H2,1H3,(H2,18,19,23);4-7H,1-3,8-11,16H2,(H2,17,18,21);1-4H,5-10,15H2,(H2,16,17,20).
What are the key properties of 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 1605.91 g/mol, XLogP of 3.54, 26 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 158861807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).