2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one

C23H20N2O4 — CID 20854952

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
SMILESCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N2O4/c1-27-19-9-5-4-8-18(19)24-22-16-6-2-3-7-17(16)23(26)25(22)13-15-10-11-20-21(12-15)29-14-28-20/h2-12,22,24H,13-14H2,1H3
InChIKeyBELJTCBSEKDMLD-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.19
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one

2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one (PubChem CID 20854952) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
PubChem CID20854952
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
SMILESCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H20N2O4/c1-27-19-9-5-4-8-18(19)24-22-16-6-2-3-7-17(16)23(26)25(22)13-15-10-11-20-21(12-15)29-14-28-20/h2-12,22,24H,13-14H2,1H3
InChIKeyBELJTCBSEKDMLD-UHFFFAOYSA-N
XLogP4.19
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide
CID 4244279
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818
2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20866652
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007821
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007818
2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one
CID 20854820
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 156591048
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40806286
2-[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 41244936
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 4315722
(2S)-6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125159900

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one (CID 20854952) is 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one is COc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one?
The InChIKey is BELJTCBSEKDMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-27-19-9-5-4-8-18(19)24-22-16-6-2-3-7-17(16)23(26)25(22)13-15-10-11-20-21(12-15)29-14-28-20/h2-12,22,24H,13-14H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one?
2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one has a molecular weight of 388.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20854952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).