N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide

C23H28N2O6 — CID 1082207

IUPACN-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C2(CNC(=O)c3ccc(OC)c([N+](=O)[O-])c3)CCCCC2)cc1OC
InChIInChI=1S/C23H28N2O6/c1-29-19-9-7-16(13-18(19)25(27)28)22(26)24-15-23(11-5-4-6-12-23)17-8-10-20(30-2)21(14-17)31-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,24,26)
InChIKeyABVCHPLRGDKQBL-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.25
Rot. Bonds8

About N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide

N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide (PubChem CID 1082207) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide
PubChem CID1082207
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC NameN-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C2(CNC(=O)c3ccc(OC)c([N+](=O)[O-])c3)CCCCC2)cc1OC
InChIInChI=1S/C23H28N2O6/c1-29-19-9-7-16(13-18(19)25(27)28)22(26)24-15-23(11-5-4-6-12-23)17-8-10-20(30-2)21(14-17)31-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,24,26)
InChIKeyABVCHPLRGDKQBL-UHFFFAOYSA-N
XLogP4.25
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.25
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'}

Analyze N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide (CID 1082207) is N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C2(CNC(=O)c3ccc(OC)c([N+](=O)[O-])c3)CCCCC2)cc1OC.
What is the InChIKey of N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is ABVCHPLRGDKQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-29-19-9-7-16(13-18(19)25(27)28)22(26)24-15-23(11-5-4-6-12-23)17-8-10-20(30-2)21(14-17)31-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,24,26).
What are the key properties of N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide?
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 428.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1082207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).