N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide

C21H21ClN2O3 — CID 20855312

IUPACN-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc2c1C(=O)N(CC1CCCO1)C2
InChIInChI=1S/C21H21ClN2O3/c22-16-8-6-14(7-9-16)11-23-20(25)18-5-1-3-15-12-24(21(26)19(15)18)13-17-4-2-10-27-17/h1,3,5-9,17H,2,4,10-13H2,(H,23,25)
InChIKeyTUYHBRHINUANJA-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.40
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide

N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide (PubChem CID 20855312) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
PubChem CID20855312
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC NameN-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc2c1C(=O)N(CC1CCCO1)C2
InChIInChI=1S/C21H21ClN2O3/c22-16-8-6-14(7-9-16)11-23-20(25)18-5-1-3-15-12-24(21(26)19(15)18)13-17-4-2-10-27-17/h1,3,5-9,17H,2,4,10-13H2,(H,23,25)
InChIKeyTUYHBRHINUANJA-UHFFFAOYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorobenzoyl)-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide
CID 2921033
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(tetrahydro-2-furanylmethyl)butanamide
CID 2953906
2-(3-methylbutyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 2965911
3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
CID 122186783
2-chloro-N-[[(3S,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 137649380
2-[(4-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 45263604
2-chloro-N-[[(2R,3R,4S)-4-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652222
2-cyclohexyl-1,3-dioxo-N-(tetrahydro-2-furanylmethyl)-5-isoindolinecarboxamide
CID 2936288
N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 2950251
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-[(4-chlorobenzoyl)amino]acetate
CID 4782861
2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 126458111
2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]oxolan-2-yl]methyl]benzamide
CID 137635626

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide (CID 20855312) is N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cccc2c1C(=O)N(CC1CCCO1)C2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
The InChIKey is TUYHBRHINUANJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-16-8-6-14(7-9-16)11-23-20(25)18-5-1-3-15-12-24(21(26)19(15)18)13-17-4-2-10-27-17/h1,3,5-9,17H,2,4,10-13H2,(H,23,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide?
N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide is sourced from PubChem (CID 20855312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).