4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide

C30H30Cl2N6O2 — CID 90730367

IUPAC4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide
SMILES[H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)C=Cc2c(Cl)cccc2Cl)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H30Cl2N6O2/c31-26-7-4-8-27(32)25(26)17-18-28(39)38(24-15-13-22(14-16-24)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)29(40)35-30(36-33)37-34/h4,7-18,21,30,33-34H,1-3,5-6,19H2,(H,35,40)/b18-17?,36-33+,37-34+
InChIKeyNFGHSBHVZSXFPV-QJAFGEHQSA-N
MW577.52 g/mol
LogP8.36
Rot. Bonds10

About 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide

4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide (PubChem CID 90730367) has the molecular formula C30H30Cl2N6O2 and a molecular weight of 577.52 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide
PubChem CID90730367
Molecular FormulaC30H30Cl2N6O2
Molecular Weight577.52 g/mol
Exact Mass576.18
IUPAC Name4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide
SMILES[H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)C=Cc2c(Cl)cccc2Cl)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H30Cl2N6O2/c31-26-7-4-8-27(32)25(26)17-18-28(39)38(24-15-13-22(14-16-24)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)29(40)35-30(36-33)37-34/h4,7-18,21,30,33-34H,1-3,5-6,19H2,(H,35,40)/b18-17?,36-33+,37-34+
InChIKeyNFGHSBHVZSXFPV-QJAFGEHQSA-N
XLogP8.36
TPSA121.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 58.36
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N-(4-cyclohexylphenyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]benzamide
CID 91496280
N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-4-[(4-cyclohexyl-N-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino)methyl]benzamide
CID 142027346
4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68908694
[N-[4-[(4-cyclohexyl-N-(4-cyclohexylbenzoyl)anilino)methyl]benzoyl]carbamohydrazonoyl]iminoazanium
CID 163818251
4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
CID 173338098
4-[[4-cyclohexyl-N-[(2,5-dichlorothiophen-3-yl)carbamoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027222
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483833
4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483835
3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide
CID 59117033
4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide
CID 153259048
4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
CID 91469477

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide (CID 90730367) is 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide is [H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)C=Cc2c(Cl)cccc2Cl)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide?
The InChIKey is NFGHSBHVZSXFPV-QJAFGEHQSA-N. The full InChI is InChI=1S/C30H30Cl2N6O2/c31-26-7-4-8-27(32)25(26)17-18-28(39)38(24-15-13-22(14-16-24)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)29(40)35-30(36-33)37-34/h4,7-18,21,30,33-34H,1-3,5-6,19H2,(H,35,40)/b18-17?,36-33+,37-34+.
What are the key properties of 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide?
4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide has a molecular weight of 577.52 g/mol, XLogP of 8.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]methyl]-N-(didiazenylmethyl)benzamide is sourced from PubChem (CID 90730367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).