N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide

C19H28N2O3 — CID 102554723

IUPACN-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
SMILESCC(C)CC(C(=O)N(C)C1CCC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H28N2O3/c1-12(2)11-16(19(24)20(3)13-7-6-8-13)21-17(22)14-9-4-5-10-15(14)18(21)23/h4-5,12-16H,6-11H2,1-3H3
InChIKeyDCHVTYQXSQBDMP-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.36
Rot. Bonds5

About N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide

N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide (PubChem CID 102554723) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide.

Molecular Properties

Compound NameN-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
PubChem CID102554723
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC NameN-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
SMILESCC(C)CC(C(=O)N(C)C1CCC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H28N2O3/c1-12(2)11-16(19(24)20(3)13-7-6-8-13)21-17(22)14-9-4-5-10-15(14)18(21)23/h4-5,12-16H,6-11H2,1-3H3
InChIKeyDCHVTYQXSQBDMP-UHFFFAOYSA-N
XLogP2.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
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

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide
CID 99774587
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide
CID 97191728
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide
CID 97191729
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738
(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98244508
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 51336490
2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 78802541
(3aR,7aS)-2-[(2R)-4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98511878
(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124729210
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 43035456

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
The IUPAC name of N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide (CID 102554723) is N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide.
What is the SMILES notation for N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
The canonical SMILES for N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide is CC(C)CC(C(=O)N(C)C1CCC1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
The InChIKey is DCHVTYQXSQBDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12(2)11-16(19(24)20(3)13-7-6-8-13)21-17(22)14-9-4-5-10-15(14)18(21)23/h4-5,12-16H,6-11H2,1-3H3.
What are the key properties of N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide?
N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide has a molecular weight of 332.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide is sourced from PubChem (CID 102554723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).