2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one

C23H22N2O3 — CID 20866652

IUPAC2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
SMILESCOc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C23H22N2O3/c1-27-18-12-17(13-19(14-18)28-2)24-22-20-10-6-7-11-21(20)23(26)25(22)15-16-8-4-3-5-9-16/h3-14,22,24H,15H2,1-2H3
InChIKeyPNUZKDDQXLGFPO-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.47
Rot. Bonds6

About 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one

2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one (PubChem CID 20866652) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
PubChem CID20866652
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
SMILESCOc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C23H22N2O3/c1-27-18-12-17(13-19(14-18)28-2)24-22-20-10-6-7-11-21(20)23(26)25(22)15-16-8-4-3-5-9-16/h3-14,22,24H,15H2,1-2H3
InChIKeyPNUZKDDQXLGFPO-UHFFFAOYSA-N
XLogP4.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
N-[4-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]phenyl]acetamide
CID 46256528
2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
CID 20866710
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635
(7S)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714354
(7R)-6-benzyl-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714353
2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate
CID 20866712
(2R)-3-benzyl-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006820
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818
6-benzyl-11-methoxy-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one
CID 67945980

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one (CID 20866652) is 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one is COc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc(OC)c1.
What is the InChIKey of 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one?
The InChIKey is PNUZKDDQXLGFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-27-18-12-17(13-19(14-18)28-2)24-22-20-10-6-7-11-21(20)23(26)25(22)15-16-8-4-3-5-9-16/h3-14,22,24H,15H2,1-2H3.
What are the key properties of 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one?
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one has a molecular weight of 374.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20866652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).