(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide

C13H17BrFN3O2 — CID 119048778

IUPAC(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide
SMILESCc1cc(Br)c(F)cc1NC(=O)N[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C13H17BrFN3O2/c1-7-5-9(14)10(15)6-11(7)17-13(20)16-8(2)12(19)18(3)4/h5-6,8H,1-4H3,(H2,16,17,20)/t8-/m0/s1
InChIKeyNSKCRUOAQMRJIJ-QMMMGPOBSA-N
MW346.20 g/mol
LogP2.49
Rot. Bonds3

About (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide

(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide (PubChem CID 119048778) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide
PubChem CID119048778
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide
SMILESCc1cc(Br)c(F)cc1NC(=O)N[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C13H17BrFN3O2/c1-7-5-9(14)10(15)6-11(7)17-13(20)16-8(2)12(19)18(3)4/h5-6,8H,1-4H3,(H2,16,17,20)/t8-/m0/s1
InChIKeyNSKCRUOAQMRJIJ-QMMMGPOBSA-N
XLogP2.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
CID 161143801
3-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dimethylurea
CID 103269164
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592355
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 107591742
(2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide
CID 99835829
(2S)-2-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-2-phenylacetamide
CID 104898467
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
N-(4-bromo-5-fluoro-2-methylphenyl)-3,5-dihydroxybenzamide
CID 104889817

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide (CID 119048778) is (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide is Cc1cc(Br)c(F)cc1NC(=O)N[C@@H](C)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide?
The InChIKey is NSKCRUOAQMRJIJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-7-5-9(14)10(15)6-11(7)17-13(20)16-8(2)12(19)18(3)4/h5-6,8H,1-4H3,(H2,16,17,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide?
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide has a molecular weight of 346.20 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 119048778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).