N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide

C21H23N3O7 — CID 87855420

IUPACN-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide
SMILESCOc1ccc([C@H]2CCCC[C@H]2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H23N3O7/c1-30-19-8-7-13(11-20(19)31-2)17-5-3-4-6-18(17)22-21(25)14-9-15(23(26)27)12-16(10-14)24(28)29/h7-12,17-18H,3-6H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
InChIKeyJOLRCZLICJNAOM-QZTJIDSGSA-N
MW429.43 g/mol
LogP3.98
Rot. Bonds7

About N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide

N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide (PubChem CID 87855420) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide
PubChem CID87855420
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC NameN-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide
SMILESCOc1ccc([C@H]2CCCC[C@H]2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H23N3O7/c1-30-19-8-7-13(11-20(19)31-2)17-5-3-4-6-18(17)22-21(25)14-9-15(23(26)27)12-16(10-14)24(28)29/h7-12,17-18H,3-6H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
InChIKeyJOLRCZLICJNAOM-QZTJIDSGSA-N
XLogP3.98
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(4-nitrobenzoyl)benzamide
CID 18406743
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
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]-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
ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate
CID 69492937
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxy-5-nitrobenzamide
CID 104927344
2-(3,4-dimethoxyphenyl)-N-methylcycloheptan-1-amine
CID 62801123
N-(2-chlorocyclohexyl)-3,4-dimethoxybenzamide
CID 114301169

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide (CID 87855420) is N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide is COc1ccc([C@H]2CCCC[C@H]2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide?
The InChIKey is JOLRCZLICJNAOM-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-30-19-8-7-13(11-20(19)31-2)17-5-3-4-6-18(17)22-21(25)14-9-15(23(26)27)12-16(10-14)24(28)29/h7-12,17-18H,3-6H2,1-2H3,(H,22,25)/t17-,18-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide?
N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide has a molecular weight of 429.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 87855420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).