N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide

C21H24ClN3O4 — CID 18079331

IUPACN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H24ClN3O4/c1-2-24(12-18(26)23-11-14-7-9-15(22)10-8-14)19(27)13-25-20(28)16-5-3-4-6-17(16)21(25)29/h3-4,7-10,16-17H,2,5-6,11-13H2,1H3,(H,23,26)
InChIKeyPKXIBYGERFJWJJ-UHFFFAOYSA-N
MW417.89 g/mol
LogP1.76
Rot. Bonds7

About N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide

N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide (PubChem CID 18079331) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide
PubChem CID18079331
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H24ClN3O4/c1-2-24(12-18(26)23-11-14-7-9-15(22)10-8-14)19(27)13-25-20(28)16-5-3-4-6-17(16)21(25)29/h3-4,7-10,16-17H,2,5-6,11-13H2,1H3,(H,23,26)
InChIKeyPKXIBYGERFJWJJ-UHFFFAOYSA-N
XLogP1.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide 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

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylacetamide
CID 51508427
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7772207
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645365
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropanediamide
CID 108946721
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-phenylpropanamide
CID 2450018
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(3,4-dimethylphenyl)-N-ethylacetamide
CID 18079819
N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 16552641
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500187
3-(4-chlorophenyl)sulfanyl-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
CID 26266197
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylpropanamide
CID 24981022
5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029957
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
CID 8692080

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide (CID 18079331) is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide?
The InChIKey is PKXIBYGERFJWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-2-24(12-18(26)23-11-14-7-9-15(22)10-8-14)19(27)13-25-20(28)16-5-3-4-6-17(16)21(25)29/h3-4,7-10,16-17H,2,5-6,11-13H2,1H3,(H,23,26).
What are the key properties of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide?
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide has a molecular weight of 417.89 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-ethylacetamide is sourced from PubChem (CID 18079331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).