1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate

C42H49N5O5 — CID 159783381

IUPAC1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)NC2CCCC2)c2ccccc2)cc1.NCC(=O)c1ccc(CN(C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O2.C21H24N2O3/c22-14-20(25)17-12-10-16(11-13-17)15-24(19-8-2-1-3-9-19)21(26)23-18-6-4-5-7-18;1-26-20(24)17-13-11-16(12-14-17)15-23(19-9-3-2-4-10-19)21(25)22-18-7-5-6-8-18/h1-3,8-13,18H,4-7,14-15,22H2,(H,23,26);2-4,9-14,18H,5-8,15H2,1H3,(H,22,25)
InChIKeyNHQJYCPPMPUZOE-UHFFFAOYSA-N
MW703.88 g/mol
LogP7.62
Rot. Bonds11

About 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate

1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate (PubChem CID 159783381) has the molecular formula C42H49N5O5 and a molecular weight of 703.88 g/mol. Its IUPAC name is 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate.

Molecular Properties

Compound Name1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate
PubChem CID159783381
Molecular FormulaC42H49N5O5
Molecular Weight703.88 g/mol
Exact Mass703.37
IUPAC Name1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)NC2CCCC2)c2ccccc2)cc1.NCC(=O)c1ccc(CN(C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H25N3O2.C21H24N2O3/c22-14-20(25)17-12-10-16(11-13-17)15-24(19-8-2-1-3-9-19)21(26)23-18-6-4-5-7-18;1-26-20(24)17-13-11-16(12-14-17)15-23(19-9-3-2-4-10-19)21(25)22-18-7-5-6-8-18/h1-3,8-13,18H,4-7,14-15,22H2,(H,23,26);2-4,9-14,18H,5-8,15H2,1H3,(H,22,25)
InChIKeyNHQJYCPPMPUZOE-UHFFFAOYSA-N
XLogP7.62
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
1-benzyl-3-cyclohexyl-1-phenylurea
CID 602977
1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclohexyl-1-phenylurea;3-cyclohexyl-1-phenyl-1-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]urea
CID 160758866
methyl 4-[(N-cyclohexylanilino)methyl]benzoate
CID 174449163
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 158212504
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
3-cyclohexyl-1-ethyl-1-phenylurea
CID 17371090
methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate
CID 162080781
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160589820
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 160636729
1-(3-aminopropyl)-3-cyclohexyl-1-phenylurea
CID 16783058
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate?
The IUPAC name of 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate (CID 159783381) is 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate.
What is the SMILES notation for 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate?
The canonical SMILES for 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)NC2CCCC2)c2ccccc2)cc1.NCC(=O)c1ccc(CN(C(=O)NC2CCCC2)c2ccccc2)cc1.
What is the InChIKey of 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate?
The InChIKey is NHQJYCPPMPUZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.C21H24N2O3/c22-14-20(25)17-12-10-16(11-13-17)15-24(19-8-2-1-3-9-19)21(26)23-18-6-4-5-7-18;1-26-20(24)17-13-11-16(12-14-17)15-23(19-9-3-2-4-10-19)21(25)22-18-7-5-6-8-18/h1-3,8-13,18H,4-7,14-15,22H2,(H,23,26);2-4,9-14,18H,5-8,15H2,1H3,(H,22,25).
What are the key properties of 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate?
1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate has a molecular weight of 703.88 g/mol, XLogP of 7.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate is sourced from PubChem (CID 159783381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).