3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide

C33H39N7O3 — CID 142027387

IUPAC3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide
SMILES[H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2cccc(C(=O)NCCCC)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H39N7O3/c1-2-3-20-36-30(41)27-10-7-11-28(21-27)37-33(43)40(29-18-16-25(17-19-29)24-8-5-4-6-9-24)22-23-12-14-26(15-13-23)31(42)38-32(34)39-35/h7,10-19,21,24,35H,2-6,8-9,20,22H2,1H3,(H,36,41)(H,37,43)(H2,34,38,42)/b39-35+
InChIKeyLYJCSCWJVVINLZ-IGIMMJHKSA-N
MW581.72 g/mol
LogP6.99
Rot. Bonds10

About 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide

3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide (PubChem CID 142027387) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide.

Molecular Properties

Compound Name3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide
PubChem CID142027387
Molecular FormulaC33H39N7O3
Molecular Weight581.72 g/mol
Exact Mass581.31
IUPAC Name3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide
SMILES[H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2cccc(C(=O)NCCCC)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H39N7O3/c1-2-3-20-36-30(41)27-10-7-11-28(21-27)37-33(43)40(29-18-16-25(17-19-29)24-8-5-4-6-9-24)22-23-12-14-26(15-13-23)31(42)38-32(34)39-35/h7,10-19,21,24,35H,2-6,8-9,20,22H2,1H3,(H,36,41)(H,37,43)(H2,34,38,42)/b39-35+
InChIKeyLYJCSCWJVVINLZ-IGIMMJHKSA-N
XLogP6.99
TPSA153.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
[N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium
CID 142027395
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 22311090
N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide
CID 142027144
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526604
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10121065

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide?
The IUPAC name of 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide (CID 142027387) is 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide.
What is the SMILES notation for 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide?
The canonical SMILES for 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide is [H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2cccc(C(=O)NCCCC)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide?
The InChIKey is LYJCSCWJVVINLZ-IGIMMJHKSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-2-3-20-36-30(41)27-10-7-11-28(21-27)37-33(43)40(29-18-16-25(17-19-29)24-8-5-4-6-9-24)22-23-12-14-26(15-13-23)31(42)38-32(34)39-35/h7,10-19,21,24,35H,2-6,8-9,20,22H2,1H3,(H,36,41)(H,37,43)(H2,34,38,42)/b39-35+.
What are the key properties of 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide?
3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide has a molecular weight of 581.72 g/mol, XLogP of 6.99, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide is sourced from PubChem (CID 142027387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).