3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide

C14H18BrClN2O2 — CID 43696142

IUPAC3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide
SMILESCC(C)C(Br)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
InChIInChI=1S/C14H18BrClN2O2/c1-8(2)12(15)13(19)17-11-7-9(5-6-10(11)16)14(20)18(3)4/h5-8,12H,1-4H3,(H,17,19)
InChIKeyLRMRGJLYCJMWKX-UHFFFAOYSA-N
MW361.67 g/mol
LogP3.40
Rot. Bonds4

About 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide

3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide (PubChem CID 43696142) has the molecular formula C14H18BrClN2O2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide
PubChem CID43696142
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC Name3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide
SMILESCC(C)C(Br)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
InChIInChI=1S/C14H18BrClN2O2/c1-8(2)12(15)13(19)17-11-7-9(5-6-10(11)16)14(20)18(3)4/h5-8,12H,1-4H3,(H,17,19)
InChIKeyLRMRGJLYCJMWKX-UHFFFAOYSA-N
XLogP3.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 79011608
3-[(5-amino-2-methylpentanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 104683767
4-chloro-3-[[(2R)-2-(2,3-dichlorophenoxy)propanoyl]amino]-N,N-dimethylbenzamide
CID 95667083
3-[[(2S)-2-aminohexanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 107143904
4-chloro-N,N-dimethyl-3-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide
CID 55778208
3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide
CID 112727335
4-chloro-N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 43697266
3-[(2-amino-2-methylpropanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 61265397
4-chloro-3-[[2-(2-chlorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 38957066
3-[(4-acetamidobenzoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 38957858
(E)-4-[2-chloro-5-(dimethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 60940815
4-chloro-N,N-dimethyl-3-[[2-(2-methylpropylsulfonyl)acetyl]amino]benzamide
CID 86998308

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide?
The IUPAC name of 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide (CID 43696142) is 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide is CC(C)C(Br)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl.
What is the InChIKey of 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide?
The InChIKey is LRMRGJLYCJMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/c1-8(2)12(15)13(19)17-11-7-9(5-6-10(11)16)14(20)18(3)4/h5-8,12H,1-4H3,(H,17,19).
What are the key properties of 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide?
3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide has a molecular weight of 361.67 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 43696142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).