4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide

C31H35N7O4 — CID 173338116

IUPAC4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)CCCc2ccc([N+](=O)[O-])cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H35N7O4/c32-31(35-36-33)34-30(40)26-13-9-23(10-14-26)21-37(27-19-15-25(16-20-27)24-6-2-1-3-7-24)29(39)8-4-5-22-11-17-28(18-12-22)38(41)42/h9-20,24H,1-8,21H2,(H4,32,33,34,35,40)
InChIKeyAWWWOSUSAHVFFH-UHFFFAOYSA-N
MW569.67 g/mol
LogP6.19
Rot. Bonds11

About 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide

4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide (PubChem CID 173338116) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
PubChem CID173338116
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC Name4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)CCCc2ccc([N+](=O)[O-])cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H35N7O4/c32-31(35-36-33)34-30(40)26-13-9-23(10-14-26)21-37(27-19-15-25(16-20-27)24-6-2-1-3-7-24)29(39)8-4-5-22-11-17-28(18-12-22)38(41)42/h9-20,24H,1-8,21H2,(H4,32,33,34,35,40)
InChIKeyAWWWOSUSAHVFFH-UHFFFAOYSA-N
XLogP6.19
TPSA167.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'nitro_group', '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
4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
CID 173076089
[N-[4-[(4-cyclohexyl-N-(4-cyclohexylbenzoyl)anilino)methyl]benzoyl]carbamohydrazonoyl]iminoazanium
CID 163818251
4-benzyl-N-(4-cyclohexylphenyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]benzamide
CID 91496280
4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550036
N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
CID 163449740
dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate
CID 136649422
4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
CID 173338098
4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502038
4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide
CID 90730367
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide
CID 142027387

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide (CID 173338116) is 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide is [H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)CCCc2ccc([N+](=O)[O-])cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?
The InChIKey is AWWWOSUSAHVFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c32-31(35-36-33)34-30(40)26-13-9-23(10-14-26)21-37(27-19-15-25(16-20-27)24-6-2-1-3-7-24)29(39)8-4-5-22-11-17-28(18-12-22)38(41)42/h9-20,24H,1-8,21H2,(H4,32,33,34,35,40).
What are the key properties of 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?
4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide has a molecular weight of 569.67 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide is sourced from PubChem (CID 173338116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).