(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide

C21H24N2O4 — CID 92714955

IUPAC(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H24N2O4/c1-26-13-5-12-22-20(24)19-17-6-3-4-7-18(17)21(25)23(19)14-15-8-10-16(27-2)11-9-15/h3-4,6-11,19H,5,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyTYUCBYNYUHNOJE-IBGZPJMESA-N
MW368.43 g/mol
LogP2.55
Rot. Bonds8

About (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide

(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 92714955) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID92714955
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCOCCCNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H24N2O4/c1-26-13-5-12-22-20(24)19-17-6-3-4-7-18(17)21(25)23(19)14-15-8-10-16(27-2)11-9-15/h3-4,6-11,19H,5,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyTYUCBYNYUHNOJE-IBGZPJMESA-N
XLogP2.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-(3-methoxypropyl)-2-[(4-methylphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92714956
(1R)-2-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92730762
(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92656066
2-(furan-2-ylmethyl)-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 22585725
(1S)-N-(3-methoxypropyl)-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 92714959
(1R)-N-(3-methylbutyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-isoindole-1-carboxamide
CID 92730722
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
(1R)-2-[(2,5-dimethoxyphenyl)methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92656068
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium
CID 4617501
N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585142

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide (CID 92714955) is (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide is COCCCNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is TYUCBYNYUHNOJE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-13-5-12-22-20(24)19-17-6-3-4-7-18(17)21(25)23(19)14-15-8-10-16(27-2)11-9-15/h3-4,6-11,19H,5,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide?
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 92714955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).