3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide

C16H18BrN3O — CID 109023898

IUPAC3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1cc(Br)ccc1NCCC(=O)NCc1ccncc1
InChIInChI=1S/C16H18BrN3O/c1-12-10-14(17)2-3-15(12)19-9-6-16(21)20-11-13-4-7-18-8-5-13/h2-5,7-8,10,19H,6,9,11H2,1H3,(H,20,21)
InChIKeyYISTVSPHRVTFIA-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.27
Rot. Bonds6

About 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide

3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 109023898) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide
PubChem CID109023898
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1cc(Br)ccc1NCCC(=O)NCc1ccncc1
InChIInChI=1S/C16H18BrN3O/c1-12-10-14(17)2-3-15(12)19-9-6-16(21)20-11-13-4-7-18-8-5-13/h2-5,7-8,10,19H,6,9,11H2,1H3,(H,20,21)
InChIKeyYISTVSPHRVTFIA-UHFFFAOYSA-N
XLogP3.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-2-methylanilino)-N-(2-phenylethyl)propanamide
CID 109024204
3-(4-bromo-2-methylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038531
3-(tert-butylamino)-N-(pyridin-4-ylmethyl)propanamide
CID 60849701
3-(4-bromo-2-methylanilino)-N-(3-fluorophenyl)propanamide
CID 109042029
N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide
CID 108945836
3-(4-bromo-2-methylanilino)-N-(2,6-difluorophenyl)propanamide
CID 109042234
2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide
CID 22225998
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
5-bromo-2-(pyridin-4-ylmethylamino)benzoic acid
CID 58989767
3-(butylamino)-N-(pyridin-4-ylmethyl)propanamide
CID 109012394
1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
CID 47032119
N-(4-bromo-2-methylphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 109040066

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide (CID 109023898) is 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide is Cc1cc(Br)ccc1NCCC(=O)NCc1ccncc1.
What is the InChIKey of 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is YISTVSPHRVTFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-12-10-14(17)2-3-15(12)19-9-6-16(21)20-11-13-4-7-18-8-5-13/h2-5,7-8,10,19H,6,9,11H2,1H3,(H,20,21).
What are the key properties of 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide?
3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 348.24 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 109023898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).