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

C16H23ClN2O2 — CID 63680145

IUPAC3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C(C)(C)CCl)c1
InChIInChI=1S/C16H23ClN2O2/c1-5-19(6-2)14(20)12-8-7-9-13(10-12)18-15(21)16(3,4)11-17/h7-10H,5-6,11H2,1-4H3,(H,18,21)
InChIKeyVGVAUHXBMHYGLD-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.37
Rot. Bonds6

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

3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide (PubChem CID 63680145) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
PubChem CID63680145
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C(C)(C)CCl)c1
InChIInChI=1S/C16H23ClN2O2/c1-5-19(6-2)14(20)12-8-7-9-13(10-12)18-15(21)16(3,4)11-17/h7-10H,5-6,11H2,1-4H3,(H,18,21)
InChIKeyVGVAUHXBMHYGLD-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 ≤ 500310.82
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

4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
CID 63678628
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-[(2-amino-2-phenylpropanoyl)amino]-N,N-diethylbenzamide
CID 120587025
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide
CID 63678627
N,N-diethyl-3-(methylcarbamoylamino)benzamide
CID 47173763
3-[(3-chloro-2-hydroxypropyl)amino]-N,N-diethylbenzamide
CID 168637498
3-(2,2-dimethylpropanoylamino)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 134057619
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N,N-diethyl-3-(propylcarbamoylamino)benzamide
CID 47103496
3-(2,2-dimethylpropanoylamino)-N-ethyl-N-methylbenzamide
CID 134063370
2-chloro-N-[3-(diethylcarbamoyl)phenyl]benzamide
CID 17194505

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide (CID 63680145) is 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)C(C)(C)CCl)c1.
What is the InChIKey of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide?
The InChIKey is VGVAUHXBMHYGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-5-19(6-2)14(20)12-8-7-9-13(10-12)18-15(21)16(3,4)11-17/h7-10H,5-6,11H2,1-4H3,(H,18,21).
What are the key properties of 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide?
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide has a molecular weight of 310.82 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 3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide is sourced from PubChem (CID 63680145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).