2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide

C23H31N3O4 — CID 108572001

IUPAC2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)CC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C23H31N3O4/c1-23(2,3)14-19(27)24-11-12-25-20(28)15-9-10-17-18(13-15)22(30)26(21(17)29)16-7-5-4-6-8-16/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyNOWWSCNXCAETCD-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.90
Rot. Bonds6

About 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide

2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108572001) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108572001
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)CC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C23H31N3O4/c1-23(2,3)14-19(27)24-11-12-25-20(28)15-9-10-17-18(13-15)22(30)26(21(17)29)16-7-5-4-6-8-16/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyNOWWSCNXCAETCD-UHFFFAOYSA-N
XLogP2.90
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide 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

N-(2-amino-2-methylpropyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119627052
2-cyclohexyl-1,3-dioxo-N-[3-oxo-3-(propan-2-ylamino)propyl]isoindole-5-carboxamide
CID 55599710
2-cyclohexyl-N-(2-hydroxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 78855304
2-cyclohexyl-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540506
2-cyclohexyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540023
2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide
CID 108934796
2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]acetic acid
CID 119171454
2-cyclohexyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 34375747
2-cyclohexyl-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108538044
phenyl N-[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571993
N-(1-amino-2-methylpropan-2-yl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 119522353
2-cyclohexyl-1,3-dioxo-N-(2-phenoxyethyl)isoindole-5-carboxamide
CID 27758114

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 108572001) is 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide is CC(C)(C)CC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is NOWWSCNXCAETCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-23(2,3)14-19(27)24-11-12-25-20(28)15-9-10-17-18(13-15)22(30)26(21(17)29)16-7-5-4-6-8-16/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide?
2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108572001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).