N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide

C25H23ClN2O2 — CID 68772916

IUPACN-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide
SMILESCCC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O2/c1-2-22(17-10-4-3-5-11-17)28-23(19-13-7-8-14-20(19)25(28)30)24(29)27-16-18-12-6-9-15-21(18)26/h3-15,22-23H,2,16H2,1H3,(H,27,29)
InChIKeySTGBSSPGVAQELV-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.30
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide

N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide (PubChem CID 68772916) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide
PubChem CID68772916
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC NameN-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide
SMILESCCC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O2/c1-2-22(17-10-4-3-5-11-17)28-23(19-13-7-8-14-20(19)25(28)30)24(29)27-16-18-12-6-9-15-21(18)26/h3-15,22-23H,2,16H2,1H3,(H,27,29)
InChIKeySTGBSSPGVAQELV-UHFFFAOYSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzhydryl-N-[(2,4-difluorophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68771404
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68774711
N-[(2-chlorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 44586596
(1R)-6-chloro-N-ethyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
CID 24965263
(3R,9bR)-N-[(2-chlorophenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7732441
(2R)-N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2495850
(1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide
CID 92730805
N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
CID 68775440
2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide
CID 68774032
N-[(2-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropanamide
CID 59778496
N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549164
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide (CID 68772916) is N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide is CCC(c1ccccc1)N1C(=O)c2ccccc2C1C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide?
The InChIKey is STGBSSPGVAQELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-2-22(17-10-4-3-5-11-17)28-23(19-13-7-8-14-20(19)25(28)30)24(29)27-16-18-12-6-9-15-21(18)26/h3-15,22-23H,2,16H2,1H3,(H,27,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide?
N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide has a molecular weight of 418.92 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-oxo-2-(1-phenylpropyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68772916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).