2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide

C24H32N2O4 — CID 43035456

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
SMILESCc1ccccc1OCCN(C)C(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H32N2O4/c1-16(2)15-20(26-22(27)18-10-6-7-11-19(18)23(26)28)24(29)25(4)13-14-30-21-12-8-5-9-17(21)3/h5-9,12,16,18-20H,10-11,13-15H2,1-4H3
InChIKeyCOTOYPRTDBVLHX-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.20
Rot. Bonds8

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide (PubChem CID 43035456) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
PubChem CID43035456
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
SMILESCc1ccccc1OCCN(C)C(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C24H32N2O4/c1-16(2)15-20(26-22(27)18-10-6-7-11-19(18)23(26)28)24(29)25(4)13-14-30-21-12-8-5-9-17(21)3/h5-9,12,16,18-20H,10-11,13-15H2,1-4H3
InChIKeyCOTOYPRTDBVLHX-UHFFFAOYSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide 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

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide
CID 97191728
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
CID 55350879
2,3-dimethyl-4-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
CID 103497587
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 78788562
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide
CID 99774587
N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
CID 102554723
2-(azetidin-3-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 116676237
2-amino-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 54869692
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 51336490
N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 86909740
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 2338971
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 24681315

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide (CID 43035456) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide is Cc1ccccc1OCCN(C)C(=O)C(CC(C)C)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide?
The InChIKey is COTOYPRTDBVLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-16(2)15-20(26-22(27)18-10-6-7-11-19(18)23(26)28)24(29)25(4)13-14-30-21-12-8-5-9-17(21)3/h5-9,12,16,18-20H,10-11,13-15H2,1-4H3.
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide has a molecular weight of 412.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide is sourced from PubChem (CID 43035456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).