N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide

C22H26Cl2N2O3 — CID 42906498

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NC(C)c1ccc(Cl)c(Cl)c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H26Cl2N2O3/c1-12(2)10-19(26-21(28)15-6-4-5-7-16(15)22(26)29)20(27)25-13(3)14-8-9-17(23)18(24)11-14/h4-5,8-9,11-13,15-16,19H,6-7,10H2,1-3H3,(H,25,27)
InChIKeyZHJHWQJOQPSQLR-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.54
Rot. Bonds6

About N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide

N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide (PubChem CID 42906498) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
PubChem CID42906498
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NC(C)c1ccc(Cl)c(Cl)c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H26Cl2N2O3/c1-12(2)10-19(26-21(28)15-6-4-5-7-16(15)22(26)29)20(27)25-13(3)14-8-9-17(23)18(24)11-14/h4-5,8-9,11-13,15-16,19H,6-7,10H2,1-3H3,(H,25,27)
InChIKeyZHJHWQJOQPSQLR-UHFFFAOYSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide
CID 51950156
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-pyridin-4-ylpentanamide
CID 30388323
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
CID 75395632
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methylpentyl)pentanamide
CID 32613771
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-pyridin-2-ylpentanamide
CID 46651712
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 98401781
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 55389161
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 78788562
N-tert-butyl-4-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]benzamide
CID 46540192

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide (CID 42906498) is N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide is CC(C)CC(C(=O)NC(C)c1ccc(Cl)c(Cl)c1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The InChIKey is ZHJHWQJOQPSQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3/c1-12(2)10-19(26-21(28)15-6-4-5-7-16(15)22(26)29)20(27)25-13(3)14-8-9-17(23)18(24)11-14/h4-5,8-9,11-13,15-16,19H,6-7,10H2,1-3H3,(H,25,27).
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide has a molecular weight of 437.37 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 42906498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).