3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one

C23H19ClN2O2 — CID 20854822

IUPAC3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
SMILESCC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1
InChIInChI=1S/C23H19ClN2O2/c1-15(27)16-8-6-9-18(13-16)25-22-19-10-3-4-11-20(19)23(28)26(22)14-17-7-2-5-12-21(17)24/h2-13,22,25H,14H2,1H3
InChIKeyXOQNMOJQYRJXMC-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.31
Rot. Bonds5

About 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one

3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 20854822) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
PubChem CID20854822
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
SMILESCC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1
InChIInChI=1S/C23H19ClN2O2/c1-15(27)16-8-6-9-18(13-16)25-22-19-10-3-4-11-20(19)23(28)26(22)14-17-7-2-5-12-21(17)24/h2-13,22,25H,14H2,1H3
InChIKeyXOQNMOJQYRJXMC-UHFFFAOYSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one
CID 20854829
3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854808
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635
3-[3-(4-acetylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 3944177
(3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one
CID 92661011
3-(3-acetylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one
CID 20866671
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818
3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854834
N-[4-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]phenyl]acetamide
CID 46256528
1-[3-[2-(2-chlorophenyl)ethylamino]phenyl]ethanone
CID 75397038
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one (CID 20854822) is 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one is CC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1.
What is the InChIKey of 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is XOQNMOJQYRJXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-15(27)16-8-6-9-18(13-16)25-22-19-10-3-4-11-20(19)23(28)26(22)14-17-7-2-5-12-21(17)24/h2-13,22,25H,14H2,1H3.
What are the key properties of 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 390.87 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 20854822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).