3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide

C13H17BrFN3O2 — CID 71980660

IUPAC3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)C(=O)Nc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFN3O2/c1-8(12(19)16-2)7-18(3)13(20)17-11-5-9(14)4-10(15)6-11/h4-6,8H,7H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyDTABLBVWNMIEBJ-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.43
Rot. Bonds4

About 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide

3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 71980660) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
PubChem CID71980660
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)C(=O)Nc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFN3O2/c1-8(12(19)16-2)7-18(3)13(20)17-11-5-9(14)4-10(15)6-11/h4-6,8H,7H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyDTABLBVWNMIEBJ-UHFFFAOYSA-N
XLogP2.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,6-difluoro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103747220
(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 96569550
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
5-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pyridine-3-carboxylic acid
CID 106917226
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
4-bromo-2-hydroxy-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103722401
(2R)-3-[(2,5-diethylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 96569823
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
methyl 3-[(3-bromo-5-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008265
3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722519
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide (CID 71980660) is 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)C(=O)Nc1cc(F)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is DTABLBVWNMIEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-8(12(19)16-2)7-18(3)13(20)17-11-5-9(14)4-10(15)6-11/h4-6,8H,7H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 346.20 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 71980660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).