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

C15H21ClN2O2 — CID 63681118

IUPAC4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)C(C)(C)CCl)c(C)c1
InChIInChI=1S/C15H21ClN2O2/c1-5-17-13(19)11-6-7-12(10(2)8-11)18-14(20)15(3,4)9-16/h6-8H,5,9H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyJGRMTHDRBXJEDO-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.95
Rot. Bonds5

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

4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide (PubChem CID 63681118) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide.

Molecular Properties

Compound Name4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide
PubChem CID63681118
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)C(C)(C)CCl)c(C)c1
InChIInChI=1S/C15H21ClN2O2/c1-5-17-13(19)11-6-7-12(10(2)8-11)18-14(20)15(3,4)9-16/h6-8H,5,9H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyJGRMTHDRBXJEDO-UHFFFAOYSA-N
XLogP2.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.95
H-Bond Donors ≤ 52
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]-3-methylbenzoic acid
CID 55245426
N-ethyl-3-methyl-4-[[2-methyl-2-(methylamino)propanoyl]amino]benzamide
CID 62848154
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-ethyl-3-methylbenzamide
CID 61179048
4-(3-aminopropanoylamino)-N-ethyl-3-methylbenzamide
CID 54862801
N-ethyl-3-methyl-4-[[2-(methylamino)acetyl]amino]benzamide;hydrochloride
CID 119714183
N-ethyl-3-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47264617
4-[2-(aminomethyl)pentanoylamino]-N-ethyl-3-methylbenzamide
CID 65229718
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
4-(2,2-dimethylpropanoylamino)-N,3-dimethylbenzamide
CID 61215739
4-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylbenzoic acid
CID 62834340
2-amino-N-[4-(ethylcarbamoyl)-2-methylphenyl]-1,3-thiazole-4-carboxamide
CID 62787362

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide?
The IUPAC name of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide (CID 63681118) is 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide.
What is the SMILES notation for 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide?
The canonical SMILES for 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide is CCNC(=O)c1ccc(NC(=O)C(C)(C)CCl)c(C)c1.
What is the InChIKey of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide?
The InChIKey is JGRMTHDRBXJEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-5-17-13(19)11-6-7-12(10(2)8-11)18-14(20)15(3,4)9-16/h6-8H,5,9H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of 4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide?
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-ethyl-3-methylbenzamide has a molecular weight of 296.80 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 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-ethyl-3-methylbenzamide is sourced from PubChem (CID 63681118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).