(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide

C14H20BrN3O2 — CID 96569550

IUPAC(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)[C@@H](C)CN(C)C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H20BrN3O2/c1-9-7-11(5-6-12(9)15)17-14(20)18(4)8-10(2)13(19)16-3/h5-7,10H,8H2,1-4H3,(H,16,19)(H,17,20)/t10-/m0/s1
InChIKeyFFRBJDPWSRAOER-JTQLQIEISA-N
MW342.24 g/mol
LogP2.60
Rot. Bonds4

About (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide

(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 96569550) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
PubChem CID96569550
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)[C@@H](C)CN(C)C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C14H20BrN3O2/c1-9-7-11(5-6-12(9)15)17-14(20)18(4)8-10(2)13(19)16-3/h5-7,10H,8H2,1-4H3,(H,16,19)(H,17,20)/t10-/m0/s1
InChIKeyFFRBJDPWSRAOER-JTQLQIEISA-N
XLogP2.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 43135768
3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 71980660
3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 106916934
(2R)-3-[[3-[ethyl(methyl)amino]phenyl]carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 96569659
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
N-(4-bromo-3-methylphenyl)-3-cyanobutanamide
CID 82124267
5-amino-2-bromo-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 106913822
(2R)-3-[(2,5-diethylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 96569823

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide (CID 96569550) is (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)[C@@H](C)CN(C)C(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is FFRBJDPWSRAOER-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-9-7-11(5-6-12(9)15)17-14(20)18(4)8-10(2)13(19)16-3/h5-7,10H,8H2,1-4H3,(H,16,19)(H,17,20)/t10-/m0/s1.
What are the key properties of (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 342.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 96569550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).