4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

C25H23N5O4 — CID 24676461

IUPAC4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCOc1ccccc1C(NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1nccn1C
InChIInChI=1S/C25H23N5O4/c1-29-15-14-26-24(29)23(19-10-6-7-11-22(19)34-2)28-25(31)17-12-13-20(21(16-17)30(32)33)27-18-8-4-3-5-9-18/h3-16,23,27H,1-2H3,(H,28,31)
InChIKeyRTTMNILKAPWZJR-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.60
Rot. Bonds8

About 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (PubChem CID 24676461) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
PubChem CID24676461
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCOc1ccccc1C(NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1nccn1C
InChIInChI=1S/C25H23N5O4/c1-29-15-14-26-24(29)23(19-10-6-7-11-22(19)34-2)28-25(31)17-12-13-20(21(16-17)30(32)33)27-18-8-4-3-5-9-18/h3-16,23,27H,1-2H3,(H,28,31)
InChIKeyRTTMNILKAPWZJR-UHFFFAOYSA-N
XLogP4.60
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.60
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

N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
3-methoxy-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzamide
CID 51269549
4-fluoro-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269372
3-(difluoromethoxy)-4-methoxy-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 55759400
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 51269428
3-fluoro-N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 40939583
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonylbenzamide
CID 51269492
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfinylbenzamide
CID 51269524
4-cyano-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923268
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 27702363
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 27702361
4-anilino-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 46551142

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (CID 24676461) is 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is COc1ccccc1C(NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)c1nccn1C.
What is the InChIKey of 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is RTTMNILKAPWZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-29-15-14-26-24(29)23(19-10-6-7-11-22(19)34-2)28-25(31)17-12-13-20(21(16-17)30(32)33)27-18-8-4-3-5-9-18/h3-16,23,27H,1-2H3,(H,28,31).
What are the key properties of 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 457.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 24676461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).