2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide

C24H24N3O3+ — CID 4099283

IUPAC2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCCOc1cccc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc[nH+]c2)c1
InChIInChI=1S/C24H23N3O3/c1-2-30-19-9-5-7-17(13-19)16-27-22(20-10-3-4-11-21(20)24(27)29)23(28)26-15-18-8-6-12-25-14-18/h3-14,22H,2,15-16H2,1H3,(H,26,28)/p+1
InChIKeyZVXAPJZTZDUNAW-UHFFFAOYSA-O
MW402.47 g/mol
LogP2.91
Rot. Bonds7

About 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide

2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide (PubChem CID 4099283) has the molecular formula C24H24N3O3+ and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide
PubChem CID4099283
Molecular FormulaC24H24N3O3+
Molecular Weight402.47 g/mol
Exact Mass402.18
IUPAC Name2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCCOc1cccc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc[nH+]c2)c1
InChIInChI=1S/C24H23N3O3/c1-2-30-19-9-5-7-17(13-19)16-27-22(20-10-3-4-11-21(20)24(27)29)23(28)26-15-18-8-6-12-25-14-18/h3-14,22H,2,15-16H2,1H3,(H,26,28)/p+1
InChIKeyZVXAPJZTZDUNAW-UHFFFAOYSA-O
XLogP2.91
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92730762
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585145
N-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772752
2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772206
N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585142
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68772312
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
(1R)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92714956
N-[(3-chlorophenyl)methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 24967382
(1R)-N-(3-methylbutyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-isoindole-1-carboxamide
CID 92730722
N-[(3-cyano-4-fluorophenyl)methyl]-2-[(3,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68774567

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide (CID 4099283) is 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide is CCOc1cccc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc[nH+]c2)c1.
What is the InChIKey of 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide?
The InChIKey is ZVXAPJZTZDUNAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O3/c1-2-30-19-9-5-7-17(13-19)16-27-22(20-10-3-4-11-21(20)24(27)29)23(28)26-15-18-8-6-12-25-14-18/h3-14,22H,2,15-16H2,1H3,(H,26,28)/p+1.
What are the key properties of 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide?
2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenyl)methyl]-3-oxo-N-(pyridin-1-ium-3-ylmethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 4099283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).