[2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid

C27H36N4O3 — CID 137365308

IUPAC[2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1NC(=O)c1ccc(NC2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C27H36N4O3/c32-26(29-24-10-4-5-11-25(24)30-27(33)34)21-12-14-23(15-13-21)28-22-9-6-17-31(18-16-22)19-20-7-2-1-3-8-20/h4-5,10-15,20,22,28,30H,1-3,6-9,16-19H2,(H,29,32)(H,33,34)
InChIKeyAFHHUBWWJKSSER-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.88
Rot. Bonds7

About [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid

[2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid (PubChem CID 137365308) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid
PubChem CID137365308
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name[2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1NC(=O)c1ccc(NC2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C27H36N4O3/c32-26(29-24-10-4-5-11-25(24)30-27(33)34)21-12-14-23(15-13-21)28-22-9-6-17-31(18-16-22)19-20-7-2-1-3-8-20/h4-5,10-15,20,22,28,30H,1-3,6-9,16-19H2,(H,29,32)(H,33,34)
InChIKeyAFHHUBWWJKSSER-UHFFFAOYSA-N
XLogP5.88
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid with MolForge

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Related Compounds

N-(2-aminophenyl)-4-[[1-(cyclopropylmethyl)azepan-4-yl]amino]benzamide;methane
CID 157178118
[2-[[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]amino]benzoyl]amino]phenyl]carbamic acid
CID 137365323
[2-[[4-(azetidin-1-ylmethyl)benzoyl]amino]phenyl]carbamic acid
CID 135156525
1-N-[1-(cyclohexylmethyl)piperidin-4-yl]-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
CID 44530498
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 44530055
3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064055
N-[4-(cyclopentylamino)phenyl]-4-methylbenzamide
CID 112980589
3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 47060175
N-[1-(2-cyclohexylethyl)piperidin-4-yl]benzamide
CID 21413269
N-[1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55979631
4-(cyclohexylamino)-N-ethylbenzamide
CID 43728555
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid?
The IUPAC name of [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid (CID 137365308) is [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid is O=C(O)Nc1ccccc1NC(=O)c1ccc(NC2CCCN(CC3CCCCC3)CC2)cc1.
What is the InChIKey of [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid?
The InChIKey is AFHHUBWWJKSSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c32-26(29-24-10-4-5-11-25(24)30-27(33)34)21-12-14-23(15-13-21)28-22-9-6-17-31(18-16-22)19-20-7-2-1-3-8-20/h4-5,10-15,20,22,28,30H,1-3,6-9,16-19H2,(H,29,32)(H,33,34).
What are the key properties of [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid?
[2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid has a molecular weight of 464.61 g/mol, XLogP of 5.88, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[1-(cyclohexylmethyl)azepan-4-yl]amino]benzoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 137365308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).