3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide

C17H17F2N3O — CID 123415449

IUPAC3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide
SMILES[H]/N=C(\CC)c1ccc(C(=O)Nc2ccc(C)c(F)c2F)cc1N
InChIInChI=1S/C17H17F2N3O/c1-3-12(20)11-6-5-10(8-13(11)21)17(23)22-14-7-4-9(2)15(18)16(14)19/h4-8,20H,3,21H2,1-2H3,(H,22,23)/b20-12+
InChIKeyIBXDJBRTOCXSMM-UDWIEESQSA-N
MW317.34 g/mol
LogP3.89
Rot. Bonds4

About 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide

3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide (PubChem CID 123415449) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide.

Molecular Properties

Compound Name3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide
PubChem CID123415449
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide
SMILES[H]/N=C(\CC)c1ccc(C(=O)Nc2ccc(C)c(F)c2F)cc1N
InChIInChI=1S/C17H17F2N3O/c1-3-12(20)11-6-5-10(8-13(11)21)17(23)22-14-7-4-9(2)15(18)16(14)19/h4-8,20H,3,21H2,1-2H3,(H,22,23)/b20-12+
InChIKeyIBXDJBRTOCXSMM-UDWIEESQSA-N
XLogP3.89
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methyl-N-(2,3,4-trifluorophenyl)benzamide
CID 26690686
3-amino-N-(2,4-difluorophenyl)-4-methylbenzamide
CID 16784210
2-[(3-amino-4-methylbenzoyl)amino]-4-fluorobenzoic acid
CID 61158484
3-amino-4-chloro-N-(2,3,4-trifluorophenyl)benzamide
CID 28722870
3-amino-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62809093
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
2-amino-4-[(2,3-dimethylphenyl)carbamoyl]benzoic acid
CID 170549182
4-amino-N-(2-bromo-4-fluorophenyl)-3-methylbenzamide
CID 28938520
3-amino-N-(2,4-dibromophenyl)-4-methylbenzamide
CID 43702662
2-amino-4-[(2-fluorophenyl)carbamoyl]benzoic acid
CID 170549186
N-(2-acetylphenyl)-3-amino-4-methylbenzamide
CID 110488218
N-(2-amino-4,5-dimethylphenyl)-4-fluoro-3-methylbenzamide
CID 63209761

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide?
The IUPAC name of 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide (CID 123415449) is 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide.
What is the SMILES notation for 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide?
The canonical SMILES for 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide is [H]/N=C(\CC)c1ccc(C(=O)Nc2ccc(C)c(F)c2F)cc1N.
What is the InChIKey of 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide?
The InChIKey is IBXDJBRTOCXSMM-UDWIEESQSA-N. The full InChI is InChI=1S/C17H17F2N3O/c1-3-12(20)11-6-5-10(8-13(11)21)17(23)22-14-7-4-9(2)15(18)16(14)19/h4-8,20H,3,21H2,1-2H3,(H,22,23)/b20-12+.
What are the key properties of 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide?
3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide has a molecular weight of 317.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,3-difluoro-4-methylphenyl)-4-propanimidoylbenzamide is sourced from PubChem (CID 123415449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).