4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide

C21H18ClN3O5 — CID 24570934

IUPAC4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide
SMILESCOc1cc(OC)c(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-29-19-12-20(30-2)17(11-15(19)22)24-21(26)13-8-9-16(18(10-13)25(27)28)23-14-6-4-3-5-7-14/h3-12,23H,1-2H3,(H,24,26)
InChIKeyYUQUXEMOCHHGIR-UHFFFAOYSA-N
MW427.84 g/mol
LogP5.26
Rot. Bonds7

About 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide

4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide (PubChem CID 24570934) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide
PubChem CID24570934
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide
SMILESCOc1cc(OC)c(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-29-19-12-20(30-2)17(11-15(19)22)24-21(26)13-8-9-16(18(10-13)25(27)28)23-14-6-4-3-5-7-14/h3-12,23H,1-2H3,(H,24,26)
InChIKeyYUQUXEMOCHHGIR-UHFFFAOYSA-N
XLogP5.26
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.84
LogP ≤ 55.26
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-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
CID 37260133
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide
CID 17111361
4-anilino-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 46551142
N-(4-chloro-2-methoxy-5-methylphenyl)-4-methyl-3-nitrobenzamide
CID 2668909
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide (CID 24570934) is 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide is COc1cc(OC)c(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide?
The InChIKey is YUQUXEMOCHHGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-29-19-12-20(30-2)17(11-15(19)22)24-21(26)13-8-9-16(18(10-13)25(27)28)23-14-6-4-3-5-7-14/h3-12,23H,1-2H3,(H,24,26).
What are the key properties of 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide?
4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide has a molecular weight of 427.84 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 24570934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).