3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate

C22H27NO3 — CID 174824453

IUPAC3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate
SMILESCCCC(N)(CC)OC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c1-3-16-22(23,4-2)26-21(25)15-14-20(24)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13H,3-4,14-16,23H2,1-2H3
InChIKeyGCFLMJLXBQIJIZ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.72
Rot. Bonds9

About 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate

3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate (PubChem CID 174824453) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Name3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate
PubChem CID174824453
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate
SMILESCCCC(N)(CC)OC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c1-3-16-22(23,4-2)26-21(25)15-14-20(24)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13H,3-4,14-16,23H2,1-2H3
InChIKeyGCFLMJLXBQIJIZ-UHFFFAOYSA-N
XLogP4.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate 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 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate?
The IUPAC name of 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate (CID 174824453) is 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate?
The canonical SMILES for 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate is CCCC(N)(CC)OC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate?
The InChIKey is GCFLMJLXBQIJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-16-22(23,4-2)26-21(25)15-14-20(24)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13H,3-4,14-16,23H2,1-2H3.
What are the key properties of 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate?
3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate has a molecular weight of 353.46 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminohexan-3-yl 4-oxo-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 174824453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).