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

C15H21ClN2O2 — CID 63680386

IUPAC3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)C(C)(C)CCl)c1C
InChIInChI=1S/C15H21ClN2O2/c1-5-13(19)17-11-7-6-8-12(10(11)2)18-14(20)15(3,4)9-16/h6-8H,5,9H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyQBUHJDWSVICEJU-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.55
Rot. Bonds5

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

3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide (PubChem CID 63680386) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide
PubChem CID63680386
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)C(C)(C)CCl)c1C
InChIInChI=1S/C15H21ClN2O2/c1-5-13(19)17-11-7-6-8-12(10(11)2)18-14(20)15(3,4)9-16/h6-8H,5,9H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyQBUHJDWSVICEJU-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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-[(3-chloro-2,2-dimethylpropanoyl)amino]-2-methylbenzamide
CID 55246391
N-[2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]phenyl]propanamide
CID 115949978
3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide
CID 63680174
N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54814911
N-[3-[[2-(2-chloroanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54810419
N-[2-methyl-3-(propanoylamino)phenyl]benzamide
CID 38300041
N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 38773209
N-[2-methyl-3-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]phenyl]propanamide
CID 54844752
N-[2-methyl-3-[[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]phenyl]propanamide
CID 47077586
3-chloro-N-[2-(hydroxymethyl)phenyl]-2,2-dimethylpropanamide
CID 63680184
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
N-[2-methyl-3-(propanoylamino)phenyl]-3-phenylpropanamide
CID 38300101

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide (CID 63680386) is 3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide is CCC(=O)Nc1cccc(NC(=O)C(C)(C)CCl)c1C.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide?
The InChIKey is QBUHJDWSVICEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-5-13(19)17-11-7-6-8-12(10(11)2)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 3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide has a molecular weight of 296.80 g/mol, XLogP of 3.55, 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-[2-methyl-3-(propanoylamino)phenyl]propanamide is sourced from PubChem (CID 63680386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).