N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide

C28H28N2O6 — CID 18406743

IUPACN-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide
SMILESCOc1ccc(C2CCCCC2NC(=O)c2ccc(C(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1OC
InChIInChI=1S/C28H28N2O6/c1-35-25-16-13-21(17-26(25)36-2)23-5-3-4-6-24(23)29-28(32)20-9-7-18(8-10-20)27(31)19-11-14-22(15-12-19)30(33)34/h7-17,23-24H,3-6H2,1-2H3,(H,29,32)
InChIKeyKYAYIRNKKHGQSR-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.30
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide

N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide (PubChem CID 18406743) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide
PubChem CID18406743
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide
SMILESCOc1ccc(C2CCCCC2NC(=O)c2ccc(C(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1OC
InChIInChI=1S/C28H28N2O6/c1-35-25-16-13-21(17-26(25)36-2)23-5-3-4-6-24(23)29-28(32)20-9-7-18(8-10-20)27(31)19-11-14-22(15-12-19)30(33)34/h7-17,23-24H,3-6H2,1-2H3,(H,29,32)
InChIKeyKYAYIRNKKHGQSR-UHFFFAOYSA-N
XLogP5.30
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide
CID 87855420
3-benzoyl-N-[2-(3,4-dimethoxyphenyl)cyclohexyl]benzamide
CID 18406745
methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate
CID 54210068
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxy-3-(2-methoxyethoxy)benzamide
CID 18406774
3-cyclobutyloxy-N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxybenzamide
CID 23117228
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 18403991
N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 70099471
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(2-ethyltetrazol-5-yl)benzamide
CID 18621298
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-4-nitrobenzamide
CID 54037439
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344
ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate
CID 69492937
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide (CID 18406743) is N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide is COc1ccc(C2CCCCC2NC(=O)c2ccc(C(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide?
The InChIKey is KYAYIRNKKHGQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-35-25-16-13-21(17-26(25)36-2)23-5-3-4-6-24(23)29-28(32)20-9-7-18(8-10-20)27(31)19-11-14-22(15-12-19)30(33)34/h7-17,23-24H,3-6H2,1-2H3,(H,29,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide?
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide has a molecular weight of 488.54 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide is sourced from PubChem (CID 18406743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).