N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide

C25H32N4O6 — CID 44522298

IUPACN-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide
SMILESCOc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCC(C)C2C)cc(OC)c1
InChIInChI=1S/C25H32N4O6/c1-15-6-5-7-22(16(15)2)26-14-24(30)28-23-9-8-18(29(32)33)12-21(23)25(31)27-17-10-19(34-3)13-20(11-17)35-4/h8-13,15-16,22,26H,5-7,14H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyDFCIHROEZVINHK-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.22
Rot. Bonds9

About N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide

N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide (PubChem CID 44522298) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide
PubChem CID44522298
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide
SMILESCOc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCC(C)C2C)cc(OC)c1
InChIInChI=1S/C25H32N4O6/c1-15-6-5-7-22(16(15)2)26-14-24(30)28-23-9-8-18(29(32)33)12-21(23)25(31)27-17-10-19(34-3)13-20(11-17)35-4/h8-13,15-16,22,26H,5-7,14H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyDFCIHROEZVINHK-UHFFFAOYSA-N
XLogP4.22
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[(2,3-dimethylcyclohexyl)amino]-N-(3-methoxyphenyl)acetamide
CID 43180111
3-[(2,3-dimethylcyclohexyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 112810330
N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 112770341
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 11914750
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 11922955
methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
CID 91678179
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587
2-(3-cyclopentyloxyanilino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 37231406
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
CID 100803906
2-(cyclohexylamino)-5-nitro-N-(4-nitrophenyl)benzamide
CID 3695480
N-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 40882905

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide (CID 44522298) is N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide is COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCC(C)C2C)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide?
The InChIKey is DFCIHROEZVINHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-15-6-5-7-22(16(15)2)26-14-24(30)28-23-9-8-18(29(32)33)12-21(23)25(31)27-17-10-19(34-3)13-20(11-17)35-4/h8-13,15-16,22,26H,5-7,14H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide?
N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide has a molecular weight of 484.55 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-5-nitrobenzamide is sourced from PubChem (CID 44522298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).