3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide

C18H18BrN3O — CID 55482813

IUPAC3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
SMILESCN(CCC(=O)Nc1ccccc1C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O/c1-22(13-14-6-8-16(19)9-7-14)11-10-18(23)21-17-5-3-2-4-15(17)12-20/h2-9H,10-11,13H2,1H3,(H,21,23)
InChIKeyJMZDWPQLHHMUSI-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.78
Rot. Bonds6

About 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide

3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide (PubChem CID 55482813) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
PubChem CID55482813
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
SMILESCN(CCC(=O)Nc1ccccc1C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O/c1-22(13-14-6-8-16(19)9-7-14)11-10-18(23)21-17-5-3-2-4-15(17)12-20/h2-9H,10-11,13H2,1H3,(H,21,23)
InChIKeyJMZDWPQLHHMUSI-UHFFFAOYSA-N
XLogP3.78
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2657318
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CID 63694009
N-(2-cyanophenyl)-3-[furan-2-ylmethyl(methyl)amino]propanamide
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N-(2-cyanophenyl)-3-[5-hydroxypentyl(methyl)amino]propanamide
CID 107199658
N-(2-cyanophenyl)-3-[methyl(2-methylbutyl)amino]propanamide
CID 43295810
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-cyanophenyl)propanamide
CID 113139529
N-(2-cyanophenyl)-3-[methyl-[(2-methylcyclopropyl)methyl]amino]propanamide
CID 63864973
3-[benzyl(methyl)amino]-N-(4-bromophenyl)propanamide;hydrochloride
CID 90483527
N-(4-bromo-2-fluorophenyl)-3-[(4-bromophenyl)methyl-methylamino]propanamide
CID 24588996
2-(N-acetyl-4-bromoanilino)-N-(2-cyanophenyl)acetamide
CID 113173018
3-[acetyl(butan-2-yl)amino]-N-(2-cyanophenyl)propanamide
CID 113116297
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide?
The IUPAC name of 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide (CID 55482813) is 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide is CN(CCC(=O)Nc1ccccc1C#N)Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide?
The InChIKey is JMZDWPQLHHMUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-22(13-14-6-8-16(19)9-7-14)11-10-18(23)21-17-5-3-2-4-15(17)12-20/h2-9H,10-11,13H2,1H3,(H,21,23).
What are the key properties of 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide?
3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide has a molecular weight of 372.27 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 55482813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).