N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

C26H31N5O5 — CID 24625712

IUPACN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)c2nccn2C)c1
InChIInChI=1S/C26H31N5O5/c1-17-6-5-10-30(16-17)22-8-7-18(14-23(22)31(33)34)26(32)28-24(25-27-9-11-29(25)2)19-12-20(35-3)15-21(13-19)36-4/h7-9,11-15,17,24H,5-6,10,16H2,1-4H3,(H,28,32)
InChIKeyDCRCXPIQYXKWCH-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.10
Rot. Bonds8

About N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 24625712) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID24625712
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)c2nccn2C)c1
InChIInChI=1S/C26H31N5O5/c1-17-6-5-10-30(16-17)22-8-7-18(14-23(22)31(33)34)26(32)28-24(25-27-9-11-29(25)2)19-12-20(35-3)15-21(13-19)36-4/h7-9,11-15,17,24H,5-6,10,16H2,1-4H3,(H,28,32)
InChIKeyDCRCXPIQYXKWCH-UHFFFAOYSA-N
XLogP4.10
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
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'}

Analyze N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-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

Related Compounds

N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide
CID 134016479
4-cyclopentyloxy-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methoxybenzamide
CID 55792396
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 55457881
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbenzamide
CID 18151112
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 8919608
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-ethoxy-4-methoxybenzamide
CID 18284054
N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46540871

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (CID 24625712) is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is COc1cc(OC)cc(C(NC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)c2nccn2C)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is DCRCXPIQYXKWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-17-6-5-10-30(16-17)22-8-7-18(14-23(22)31(33)34)26(32)28-24(25-27-9-11-29(25)2)19-12-20(35-3)15-21(13-19)36-4/h7-9,11-15,17,24H,5-6,10,16H2,1-4H3,(H,28,32).
What are the key properties of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 493.56 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 24625712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).