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

C24H30N4O6 — CID 70077651

IUPAC2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N(NC(C)=O)C2CCCCC2)cc1OC
InChIInChI=1S/C24H30N4O6/c1-16(29)26-27(18-7-5-4-6-8-18)21-11-10-19(28(31)32)14-20(21)24(30)25-15-17-9-12-22(33-2)23(13-17)34-3/h9-14,18H,4-8,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyQDXAXPIMNFTHAW-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.73
Rot. Bonds9

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

2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide (PubChem CID 70077651) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide
PubChem CID70077651
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N(NC(C)=O)C2CCCCC2)cc1OC
InChIInChI=1S/C24H30N4O6/c1-16(29)26-27(18-7-5-4-6-8-18)21-11-10-19(28(31)32)14-20(21)24(30)25-15-17-9-12-22(33-2)23(13-17)34-3/h9-14,18H,4-8,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyQDXAXPIMNFTHAW-UHFFFAOYSA-N
XLogP3.73
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
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-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
CID 22467482
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
CID 22467557
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
2-methoxy-5-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25498860
N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide
CID 175361506
2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
CID 9193851
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9317650
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
5-(2-chloro-4-nitrophenyl)-N-[(3,4-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 9082489

Frequently Asked Questions

What is the IUPAC name of 2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide (CID 70077651) is 2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide is COc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N(NC(C)=O)C2CCCCC2)cc1OC.
What is the InChIKey of 2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide?
The InChIKey is QDXAXPIMNFTHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-16(29)26-27(18-7-5-4-6-8-18)21-11-10-19(28(31)32)14-20(21)24(30)25-15-17-9-12-22(33-2)23(13-17)34-3/h9-14,18H,4-8,15H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide?
2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide has a molecular weight of 470.53 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 70077651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).