2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide

C19H19ClN2O2 — CID 13346828

IUPAC2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide
SMILESCC1(C)C(=O)NC(c2ccccc2NC(=O)CCl)c2ccccc21
InChIInChI=1S/C19H19ClN2O2/c1-19(2)14-9-5-3-7-12(14)17(22-18(19)24)13-8-4-6-10-15(13)21-16(23)11-20/h3-10,17H,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyHUMJMOLGFNBGQA-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.36
Rot. Bonds3

About 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide

2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide (PubChem CID 13346828) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide
PubChem CID13346828
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide
SMILESCC1(C)C(=O)NC(c2ccccc2NC(=O)CCl)c2ccccc21
InChIInChI=1S/C19H19ClN2O2/c1-19(2)14-9-5-3-7-12(14)17(22-18(19)24)13-8-4-6-10-15(13)21-16(23)11-20/h3-10,17H,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyHUMJMOLGFNBGQA-UHFFFAOYSA-N
XLogP3.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.36
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

N-[4-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]-2-(methylamino)acetamide
CID 3041506
N-[2-[(4R)-azepan-4-yl]phenyl]-2-chloroacetamide
CID 124638804
N-(2-methylphenyl)-3-oxo-3-[(3S)-2-oxo-1,3-dihydroindol-3-yl]propanamide
CID 2337508
2-chloro-N-(2-phenylphenyl)acetamide
CID 1129350
2-chloro-N-(2-formylphenyl)acetamide
CID 12533349
2-chloro-N-[2-(1,1-difluoroethyl)phenyl]acetamide
CID 155580453
2-chloro-N-[2-(2,2,2-trifluoroacetyl)phenyl]acetamide
CID 174969003
methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate
CID 166415130
N-cyclopentyl-2-[[2-(2-methylphenyl)acetyl]amino]benzamide
CID 17476217
2-chloro-N-[2-(oxan-4-yloxy)phenyl]acetamide
CID 166430534
2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-(2-iodophenyl)acetamide
CID 16557019
methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate
CID 134917538

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide?
The IUPAC name of 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide (CID 13346828) is 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide is CC1(C)C(=O)NC(c2ccccc2NC(=O)CCl)c2ccccc21.
What is the InChIKey of 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide?
The InChIKey is HUMJMOLGFNBGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-19(2)14-9-5-3-7-12(14)17(22-18(19)24)13-8-4-6-10-15(13)21-16(23)11-20/h3-10,17H,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide?
2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide has a molecular weight of 342.83 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]acetamide is sourced from PubChem (CID 13346828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).