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

C14H20ClN3O2 — CID 79011608

IUPAC3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide
SMILESCC(C)[C@@H](N)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-8(2)12(16)13(19)17-11-7-9(5-6-10(11)15)14(20)18(3)4/h5-8,12H,16H2,1-4H3,(H,17,19)/t12-/m1/s1
InChIKeyKWGHROJXINIELL-GFCCVEGCSA-N
MW297.79 g/mol
LogP1.96
Rot. Bonds4

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

3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide (PubChem CID 79011608) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide
PubChem CID79011608
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide
SMILESCC(C)[C@@H](N)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-8(2)12(16)13(19)17-11-7-9(5-6-10(11)15)14(20)18(3)4/h5-8,12H,16H2,1-4H3,(H,17,19)/t12-/m1/s1
InChIKeyKWGHROJXINIELL-GFCCVEGCSA-N
XLogP1.96
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 43696142
3-[(5-amino-2-methylpentanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 104683767
3-[[(2S)-2-aminohexanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 107143904
5-[(2-amino-3-methylbutanoyl)amino]-2-chloro-N,N-dimethylbenzamide;hydrochloride
CID 119286908
3-[(2-amino-2-methylpropanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 61265397
4-chloro-3-[[(2R)-2-(2,3-dichlorophenoxy)propanoyl]amino]-N,N-dimethylbenzamide
CID 95667083
(2S)-2-amino-N-(2-chloro-5-sulfamoylphenyl)-3-methylbutanamide
CID 61178070
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide
CID 61179468
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide (CID 79011608) is 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide is CC(C)[C@@H](N)C(=O)Nc1cc(C(=O)N(C)C)ccc1Cl.
What is the InChIKey of 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide?
The InChIKey is KWGHROJXINIELL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-8(2)12(16)13(19)17-11-7-9(5-6-10(11)15)14(20)18(3)4/h5-8,12H,16H2,1-4H3,(H,17,19)/t12-/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide?
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide has a molecular weight of 297.79 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 79011608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).