3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide

C17H16BrN3O — CID 109042257

IUPAC3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide
SMILESCc1cc(NCCC(=O)Nc2ccc(C#N)cc2)ccc1Br
InChIInChI=1S/C17H16BrN3O/c1-12-10-15(6-7-16(12)18)20-9-8-17(22)21-14-4-2-13(11-19)3-5-14/h2-7,10,20H,8-9H2,1H3,(H,21,22)
InChIKeyBEENDVUMDHEXIR-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.07
Rot. Bonds5

About 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide

3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide (PubChem CID 109042257) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide
PubChem CID109042257
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide
SMILESCc1cc(NCCC(=O)Nc2ccc(C#N)cc2)ccc1Br
InChIInChI=1S/C17H16BrN3O/c1-12-10-15(6-7-16(12)18)20-9-8-17(22)21-14-4-2-13(11-19)3-5-14/h2-7,10,20H,8-9H2,1H3,(H,21,22)
InChIKeyBEENDVUMDHEXIR-UHFFFAOYSA-N
XLogP4.07
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetamidoanilino)-N-(4-cyanophenyl)propanamide
CID 109041283
3-(4-cyanoanilino)-N-(3-methylphenyl)propanamide
CID 109034224
3-(4-bromo-3-methylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035823
N-(4-cyanophenyl)-3-(2,4-dimethylanilino)propanamide
CID 109035242
3-(4-bromo-3-methylanilino)-N-(3-fluorophenyl)propanamide
CID 109042030
3-(3-acetylanilino)-N-(4-cyanophenyl)propanamide
CID 109040980
N-(3-bromophenyl)-3-(4-cyanoanilino)propanamide
CID 109042157
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463
3-(4-cyanoanilino)-N-[4-(diethylamino)phenyl]propanamide
CID 109041719
3-(4-cyanoanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039917
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109040794
2-[4-bromo-3-(trifluoromethyl)anilino]-N-(4-cyanophenyl)acetamide
CID 9104278

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide?
The IUPAC name of 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide (CID 109042257) is 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide?
The canonical SMILES for 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide is Cc1cc(NCCC(=O)Nc2ccc(C#N)cc2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide?
The InChIKey is BEENDVUMDHEXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O/c1-12-10-15(6-7-16(12)18)20-9-8-17(22)21-14-4-2-13(11-19)3-5-14/h2-7,10,20H,8-9H2,1H3,(H,21,22).
What are the key properties of 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide?
3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide has a molecular weight of 358.24 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylanilino)-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 109042257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).