N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide

C20H25ClN2O3 — CID 46598913

IUPACN-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H25ClN2O3/c1-13(14-7-9-15(21)10-8-14)22(2)18(24)11-12-23-19(25)16-5-3-4-6-17(16)20(23)26/h7-10,13,16-17H,3-6,11-12H2,1-2H3
InChIKeyDZHGMVKQRAUUPR-UHFFFAOYSA-N
MW376.88 g/mol
LogP3.42
Rot. Bonds5

About N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide

N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide (PubChem CID 46598913) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
PubChem CID46598913
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H25ClN2O3/c1-13(14-7-9-15(21)10-8-14)22(2)18(24)11-12-23-19(25)16-5-3-4-6-17(16)20(23)26/h7-10,13,16-17H,3-6,11-12H2,1-2H3
InChIKeyDZHGMVKQRAUUPR-UHFFFAOYSA-N
XLogP3.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide 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

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751728
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1-cyclopropylethyl]-N-methylpropanamide
CID 98377628
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 54870564
4-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylbutanamide
CID 54870716
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-phenyl-N-propan-2-ylpropanamide
CID 87009439
2-(4-aminopiperidin-1-yl)-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide
CID 79323070
N-[4-[1-(4-chlorophenyl)ethyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46431231
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 134003876
6-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylhexanamide
CID 54870705
(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2672160
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132619410
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 24682483

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide (CID 46598913) is N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide is CC(c1ccc(Cl)cc1)N(C)C(=O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide?
The InChIKey is DZHGMVKQRAUUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-13(14-7-9-15(21)10-8-14)22(2)18(24)11-12-23-19(25)16-5-3-4-6-17(16)20(23)26/h7-10,13,16-17H,3-6,11-12H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide?
N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide has a molecular weight of 376.88 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide is sourced from PubChem (CID 46598913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).