4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide

C21H19N3O5 — CID 27537881

IUPAC4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H19N3O5/c1-28-19-11-9-16(13-20(19)29-2)23-21(25)14-8-10-17(18(12-14)24(26)27)22-15-6-4-3-5-7-15/h3-13,22H,1-2H3,(H,23,25)
InChIKeyHJWLYCXVXKQTII-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.61
Rot. Bonds7

About 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide

4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide (PubChem CID 27537881) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
PubChem CID27537881
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H19N3O5/c1-28-19-11-9-16(13-20(19)29-2)23-21(25)14-8-10-17(18(12-14)24(26)27)22-15-6-4-3-5-7-15/h3-13,22H,1-2H3,(H,23,25)
InChIKeyHJWLYCXVXKQTII-UHFFFAOYSA-N
XLogP4.61
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
CID 37260133
4-anilino-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 46551142
4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide
CID 24570934
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 25348553
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
4-anilino-3-nitrobenzoic acid
CID 3824366
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
4-(4-fluoroanilino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 91590330

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide (CID 27537881) is 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide is COc1ccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide?
The InChIKey is HJWLYCXVXKQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-28-19-11-9-16(13-20(19)29-2)23-21(25)14-8-10-17(18(12-14)24(26)27)22-15-6-4-3-5-7-15/h3-13,22H,1-2H3,(H,23,25).
What are the key properties of 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide?
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide has a molecular weight of 393.40 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 27537881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).