nonyl 4-(dicyclohexylamino)-4-oxobutanoate

C25H45NO3 — CID 91701074

IUPACnonyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H45NO3/c1-2-3-4-5-6-7-14-21-29-25(28)20-19-24(27)26(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h22-23H,2-21H2,1H3
InChIKeyRZANJIXSTFJOJM-UHFFFAOYSA-N
MW407.64 g/mol
LogP6.55
Rot. Bonds13

About nonyl 4-(dicyclohexylamino)-4-oxobutanoate

nonyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91701074) has the molecular formula C25H45NO3 and a molecular weight of 407.64 g/mol. Its IUPAC name is nonyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namenonyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91701074
Molecular FormulaC25H45NO3
Molecular Weight407.64 g/mol
Exact Mass407.34
IUPAC Namenonyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H45NO3/c1-2-3-4-5-6-7-14-21-29-25(28)20-19-24(27)26(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h22-23H,2-21H2,1H3
InChIKeyRZANJIXSTFJOJM-UHFFFAOYSA-N
XLogP6.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze nonyl 4-(dicyclohexylamino)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nonyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of nonyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91701074) is nonyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for nonyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for nonyl 4-(dicyclohexylamino)-4-oxobutanoate is CCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of nonyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is RZANJIXSTFJOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3/c1-2-3-4-5-6-7-14-21-29-25(28)20-19-24(27)26(22-15-10-8-11-16-22)23-17-12-9-13-18-23/h22-23H,2-21H2,1H3.
What are the key properties of nonyl 4-(dicyclohexylamino)-4-oxobutanoate?
nonyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 407.64 g/mol, XLogP of 6.55, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91701074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).