3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide

C14H19ClN2O2 — CID 63680174

IUPAC3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C14H19ClN2O2/c1-4-12(18)16-10-5-7-11(8-6-10)17-13(19)14(2,3)9-15/h5-8H,4,9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyMKJJXFYAPGAXKD-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.24
Rot. Bonds5

About 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide

3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide (PubChem CID 63680174) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide
PubChem CID63680174
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C14H19ClN2O2/c1-4-12(18)16-10-5-7-11(8-6-10)17-13(19)14(2,3)9-15/h5-8H,4,9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyMKJJXFYAPGAXKD-UHFFFAOYSA-N
XLogP3.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.24
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

3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 63680187
3-chloro-2,2-dimethyl-N-pyridin-4-ylpropanamide
CID 63680701
2-amino-2-ethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 79810229
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
CID 63678628
3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide
CID 63680386
2-amino-2-methyl-N-[4-(propanoylamino)phenyl]pentanamide;hydrochloride
CID 119735835
3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173
N-[4-(2-chloroacetyl)phenyl]propanamide
CID 3429836
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
CID 60723044
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947
N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
CID 63679380
N-[4-[(2-aminoacetyl)amino]phenyl]propanamide
CID 43708679

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide (CID 63680174) is 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)C(C)(C)CCl)cc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide?
The InChIKey is MKJJXFYAPGAXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-4-12(18)16-10-5-7-11(8-6-10)17-13(19)14(2,3)9-15/h5-8H,4,9H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide has a molecular weight of 282.77 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide is sourced from PubChem (CID 63680174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).