(2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide

C13H18BrN3O2 — CID 86819558

IUPAC(2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
SMILESC[C@H](NC(=O)NCc1ccccc1Br)C(=O)N(C)C
InChIInChI=1S/C13H18BrN3O2/c1-9(12(18)17(2)3)16-13(19)15-8-10-6-4-5-7-11(10)14/h4-7,9H,8H2,1-3H3,(H2,15,16,19)/t9-/m0/s1
InChIKeyQCONQXVUGGLWSF-VIFPVBQESA-N
MW328.21 g/mol
LogP1.73
Rot. Bonds4

About (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide

(2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide (PubChem CID 86819558) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
PubChem CID86819558
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name(2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
SMILESC[C@H](NC(=O)NCc1ccccc1Br)C(=O)N(C)C
InChIInChI=1S/C13H18BrN3O2/c1-9(12(18)17(2)3)16-13(19)15-8-10-6-4-5-7-11(10)14/h4-7,9H,8H2,1-3H3,(H2,15,16,19)/t9-/m0/s1
InChIKeyQCONQXVUGGLWSF-VIFPVBQESA-N
XLogP1.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-N,N-dimethylpropanamide
CID 95340452
(2R)-2-[(2-bromophenyl)methylamino]-N,N-dimethylpropanamide
CID 103735378
(2S)-2-[(4-tert-butylphenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 99829021
1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea
CID 108880036
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
N-[(2-bromophenyl)methyl]-2-(dimethylamino)acetamide
CID 110479783
2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 61413925
N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
CID 107024172
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410
1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
CID 61414161
1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 108897917
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide (CID 86819558) is (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide is C[C@H](NC(=O)NCc1ccccc1Br)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide?
The InChIKey is QCONQXVUGGLWSF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9(12(18)17(2)3)16-13(19)15-8-10-6-4-5-7-11(10)14/h4-7,9H,8H2,1-3H3,(H2,15,16,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide?
(2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide has a molecular weight of 328.21 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 86819558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).