N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide

C21H27N3O4 — CID 108538961

IUPACN-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C21H27N3O4/c25-18(22-12-13-23-19(26)15-7-2-1-3-8-15)11-6-14-24-20(27)16-9-4-5-10-17(16)21(24)28/h4-5,9-10,15H,1-3,6-8,11-14H2,(H,22,25)(H,23,26)
InChIKeyAGYWKHWKOURALW-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.88
Rot. Bonds8

About N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide

N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide (PubChem CID 108538961) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide
PubChem CID108538961
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C21H27N3O4/c25-18(22-12-13-23-19(26)15-7-2-1-3-8-15)11-6-14-24-20(27)16-9-4-5-10-17(16)21(24)28/h4-5,9-10,15H,1-3,6-8,11-14H2,(H,22,25)(H,23,26)
InChIKeyAGYWKHWKOURALW-UHFFFAOYSA-N
XLogP1.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.88
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 N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide 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

1-tert-butyl-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108540987
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-(1,3-dioxoisoindol-2-yl)-N-piperidin-1-ylbutanamide
CID 9271276
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
4-(1,3-dioxoisoindol-2-yl)-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]butanamide
CID 110369813
N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]oxolane-2-carboxamide
CID 108540726
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538910
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]pyridine-4-carboxamide
CID 108542672

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide (CID 108538961) is N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide is O=C(CCCN1C(=O)c2ccccc2C1=O)NCCNC(=O)C1CCCCC1.
What is the InChIKey of N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide?
The InChIKey is AGYWKHWKOURALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-18(22-12-13-23-19(26)15-7-2-1-3-8-15)11-6-14-24-20(27)16-9-4-5-10-17(16)21(24)28/h4-5,9-10,15H,1-3,6-8,11-14H2,(H,22,25)(H,23,26).
What are the key properties of N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide?
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide has a molecular weight of 385.46 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 108538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).