4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide

C16H23ClN2O2 — CID 63678628

IUPAC4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C16H23ClN2O2/c1-5-19(6-2)14(20)12-7-9-13(10-8-12)18-15(21)16(3,4)11-17/h7-10H,5-6,11H2,1-4H3,(H,18,21)
InChIKeyVFQLKCAWXYAING-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.37
Rot. Bonds6

About 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide

4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide (PubChem CID 63678628) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
PubChem CID63678628
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C16H23ClN2O2/c1-5-19(6-2)14(20)12-7-9-13(10-8-12)18-15(21)16(3,4)11-17/h7-10H,5-6,11H2,1-4H3,(H,18,21)
InChIKeyVFQLKCAWXYAING-UHFFFAOYSA-N
XLogP3.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.37
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-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
CID 63680145
4-[(2-amino-2-methylbutanoyl)amino]-N,N-diethylbenzamide
CID 79792462
4-[[4-(diethylcarbamoyl)anilino]methyl]benzoic acid
CID 122033517
3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide
CID 63680174
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]amino]-N,N-diethylbenzamide
CID 52795032
4-[[2-(dimethylamino)acetyl]amino]-N,N-diethylbenzamide
CID 54843896
1-N-(4-acetamidophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048426
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119684182
3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 63680187
4-[(2-aminoacetyl)amino]-N,N-diethylbenzamide;hydrochloride
CID 119268389
N,N'-bis[4-(diethylcarbamoyl)phenyl]decanediamide
CID 17196837
N,N-diethyl-4-[[2-(ethylamino)acetyl]amino]benzamide
CID 54820671

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide (CID 63678628) is 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)C(C)(C)CCl)cc1.
What is the InChIKey of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide?
The InChIKey is VFQLKCAWXYAING-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-5-19(6-2)14(20)12-7-9-13(10-8-12)18-15(21)16(3,4)11-17/h7-10H,5-6,11H2,1-4H3,(H,18,21).
What are the key properties of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide?
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide has a molecular weight of 310.83 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide is sourced from PubChem (CID 63678628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).