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

C19H22Cl2N2O3 — CID 112790688

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C(=O)NCCc1ccc(Cl)cc1Cl)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H22Cl2N2O3/c1-11(23-18(25)14-4-2-3-5-15(14)19(23)26)17(24)22-9-8-12-6-7-13(20)10-16(12)21/h6-7,10-11,14-15H,2-5,8-9H2,1H3,(H,22,24)
InChIKeyRSPIZMPQGCOAGC-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.22
Rot. Bonds5

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 112790688) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID112790688
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C(=O)NCCc1ccc(Cl)cc1Cl)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H22Cl2N2O3/c1-11(23-18(25)14-4-2-3-5-15(14)19(23)26)17(24)22-9-8-12-6-7-13(20)10-16(12)21/h6-7,10-11,14-15H,2-5,8-9H2,1H3,(H,22,24)
InChIKeyRSPIZMPQGCOAGC-UHFFFAOYSA-N
XLogP3.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 7611715
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988265
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988266
N-(5-chloro-2-fluorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112762151
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 31737906
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263877
2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 43095602
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847542
N-[2-(2,4-dichlorophenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 110856253
(3R)-N-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 51937367

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 112790688) is N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CC(C(=O)NCCc1ccc(Cl)cc1Cl)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is RSPIZMPQGCOAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c1-11(23-18(25)14-4-2-3-5-15(14)19(23)26)17(24)22-9-8-12-6-7-13(20)10-16(12)21/h6-7,10-11,14-15H,2-5,8-9H2,1H3,(H,22,24).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 397.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 112790688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).