N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide

C25H32N4O7 — CID 22467482

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2NC2CCC(C(=O)NCCO)CC2)cc1OC
InChIInChI=1S/C25H32N4O7/c1-35-22-10-3-16(13-23(22)36-2)15-27-25(32)20-14-19(29(33)34)8-9-21(20)28-18-6-4-17(5-7-18)24(31)26-11-12-30/h3,8-10,13-14,17-18,28,30H,4-7,11-12,15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyJXDLECMOLNEWFQ-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.62
Rot. Bonds11

About N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide (PubChem CID 22467482) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
PubChem CID22467482
Molecular FormulaC25H32N4O7
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2NC2CCC(C(=O)NCCO)CC2)cc1OC
InChIInChI=1S/C25H32N4O7/c1-35-22-10-3-16(13-23(22)36-2)15-27-25(32)20-14-19(29(33)34)8-9-21(20)28-18-6-4-17(5-7-18)24(31)26-11-12-30/h3,8-10,13-14,17-18,28,30H,4-7,11-12,15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyJXDLECMOLNEWFQ-UHFFFAOYSA-N
XLogP2.62
TPSA152.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173231608
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
CID 22467557
N-[(4-carbamoylphenyl)methyl]-2-(cyclopentylamino)-5-nitrobenzamide
CID 22467377
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
CID 22467527
2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide
CID 70077651
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
6-(cyclopropylamino)-N-[(3,4-dimethoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109109847
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
CID 22467537
2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
CID 9193851
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide (CID 22467482) is N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide is COc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2NC2CCC(C(=O)NCCO)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide?
The InChIKey is JXDLECMOLNEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-35-22-10-3-16(13-23(22)36-2)15-27-25(32)20-14-19(29(33)34)8-9-21(20)28-18-6-4-17(5-7-18)24(31)26-11-12-30/h3,8-10,13-14,17-18,28,30H,4-7,11-12,15H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide has a molecular weight of 500.55 g/mol, XLogP of 2.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide is sourced from PubChem (CID 22467482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).