N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide

C21H21N3O — CID 168873200

IUPACN-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide
SMILESCc1cc(-c2cccc(C(=O)NCc3ccccc3)c2)cc(N)c1N
InChIInChI=1S/C21H21N3O/c1-14-10-18(12-19(22)20(14)23)16-8-5-9-17(11-16)21(25)24-13-15-6-3-2-4-7-15/h2-12H,13,22-23H2,1H3,(H,24,25)
InChIKeyLGLQVQFYKPWLDO-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.76
Rot. Bonds4

About N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide

N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide (PubChem CID 168873200) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide.

Molecular Properties

Compound NameN-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide
PubChem CID168873200
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC NameN-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide
SMILESCc1cc(-c2cccc(C(=O)NCc3ccccc3)c2)cc(N)c1N
InChIInChI=1S/C21H21N3O/c1-14-10-18(12-19(22)20(14)23)16-8-5-9-17(11-16)21(25)24-13-15-6-3-2-4-7-15/h2-12H,13,22-23H2,1H3,(H,24,25)
InChIKeyLGLQVQFYKPWLDO-UHFFFAOYSA-N
XLogP3.76
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-benzyl-4-methylbenzamide
CID 12607982
N-benzyl-3-(4-carbamoylphenyl)benzamide
CID 117092674
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092
4-amino-N-benzyl-2-methylquinoline-6-carboxamide
CID 15133405
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-(2-aminoethyl)-N-benzylbenzamide
CID 62591363
N-benzyl-3-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 117087146
3-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68651367
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
N-[(4-aminophenyl)methyl]-3-methylbenzamide
CID 60891807
3-(8-aminoimidazo[1,2-a]pyrazin-5-yl)-N-benzylbenzamide;ethane
CID 143465123

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide?
The IUPAC name of N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide (CID 168873200) is N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide.
What is the SMILES notation for N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide?
The canonical SMILES for N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide is Cc1cc(-c2cccc(C(=O)NCc3ccccc3)c2)cc(N)c1N.
What is the InChIKey of N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide?
The InChIKey is LGLQVQFYKPWLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-14-10-18(12-19(22)20(14)23)16-8-5-9-17(11-16)21(25)24-13-15-6-3-2-4-7-15/h2-12H,13,22-23H2,1H3,(H,24,25).
What are the key properties of N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide?
N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide has a molecular weight of 331.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,4-diamino-5-methylphenyl)benzamide is sourced from PubChem (CID 168873200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).