4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide

C31H37N7O2 — CID 173076089

IUPAC4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
SMILESC/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)NCCc2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H37N7O2/c1-33-37-36-30(32)35-29(39)27-14-12-24(13-15-27)22-38(31(40)34-21-20-23-8-4-2-5-9-23)28-18-16-26(17-19-28)25-10-6-3-7-11-25/h2,4-5,8-9,12-19,25H,3,6-7,10-11,20-22H2,1H3,(H,34,40)(H3,32,33,35,36,39)
InChIKeyAKAGAUSBCQDESQ-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.73
Rot. Bonds9

About 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide

4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide (PubChem CID 173076089) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
PubChem CID173076089
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
SMILESC/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)NCCc2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H37N7O2/c1-33-37-36-30(32)35-29(39)27-14-12-24(13-15-27)22-38(31(40)34-21-20-23-8-4-2-5-9-23)28-18-16-26(17-19-28)25-10-6-3-7-11-25/h2,4-5,8-9,12-19,25H,3,6-7,10-11,20-22H2,1H3,(H,34,40)(H3,32,33,35,36,39)
InChIKeyAKAGAUSBCQDESQ-UHFFFAOYSA-N
XLogP5.73
TPSA124.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027222
[N-[4-[(4-cyclohexyl-N-(4-cyclohexylbenzoyl)anilino)methyl]benzoyl]carbamohydrazonoyl]iminoazanium
CID 163818251
4-[[4-cyclohexyl-N-[[2-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
CID 173338096
4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 173338116
4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
CID 173076099
4-benzyl-N-(4-cyclohexylphenyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]benzamide
CID 91496280
4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68907342
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311157
4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549971
(2R)-3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10258106
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide (CID 173076089) is 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide is C/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)NCCc2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide?
The InChIKey is AKAGAUSBCQDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-33-37-36-30(32)35-29(39)27-14-12-24(13-15-27)22-38(31(40)34-21-20-23-8-4-2-5-9-23)28-18-16-26(17-19-28)25-10-6-3-7-11-25/h2,4-5,8-9,12-19,25H,3,6-7,10-11,20-22H2,1H3,(H,34,40)(H3,32,33,35,36,39).
What are the key properties of 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide?
4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide has a molecular weight of 539.68 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 173076089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).