4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide

C21H19N3O4 — CID 42372191

IUPAC4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1Cc1ccccc1
InChIInChI=1S/C21H19N3O4/c1-28-20-10-8-17(12-16(20)11-14-5-3-2-4-6-14)23-21(25)15-7-9-18(22)19(13-15)24(26)27/h2-10,12-13H,11,22H2,1H3,(H,23,25)
InChIKeyILFZGADPCYUXAE-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.03
Rot. Bonds6

About 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide

4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide (PubChem CID 42372191) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide
PubChem CID42372191
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1Cc1ccccc1
InChIInChI=1S/C21H19N3O4/c1-28-20-10-8-17(12-16(20)11-14-5-3-2-4-6-14)23-21(25)15-7-9-18(22)19(13-15)24(26)27/h2-10,12-13H,11,22H2,1H3,(H,23,25)
InChIKeyILFZGADPCYUXAE-UHFFFAOYSA-N
XLogP4.03
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-benzyl-4-methoxyphenyl)-3-methyl-2-nitrobenzamide
CID 42371636
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
N-[4-[(3-benzyl-4-methoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 27038930
N-(3-benzyl-4-methoxyphenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 27038842
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
4-methoxy-3-nitro-N-(6-phenylmethoxy-3-pyridinyl)benzamide
CID 55879438
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
3-amino-N-(3-benzyl-4-methoxyphenyl)pyrazine-2-carboxamide
CID 17443833
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
N-(3-benzyl-4-methoxyphenyl)-5-sulfamoylthiophene-3-carboxamide
CID 134045577
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide (CID 42372191) is 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide is COc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1Cc1ccccc1.
What is the InChIKey of 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is ILFZGADPCYUXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-28-20-10-8-17(12-16(20)11-14-5-3-2-4-6-14)23-21(25)15-7-9-18(22)19(13-15)24(26)27/h2-10,12-13H,11,22H2,1H3,(H,23,25).
What are the key properties of 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide?
4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 377.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 42372191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).