4-[4-(Benzyloxy)piperidino]butyl benzoate

C23H29NO3 — CID 9969234

IUPAC4-(4-phenylmethoxypiperidin-1-yl)butyl benzoate
SMILESC1CN(CCC1OCC2=CC=CC=C2)CCCCOC(=O)C3=CC=CC=C3
InChIInChI=1S/C23H29NO3/c25-23(21-11-5-2-6-12-21)26-18-8-7-15-24-16-13-22(14-17-24)27-19-20-9-3-1-4-10-20/h1-6,9-12,22H,7-8,13-19H2
InChIKeyPIHTVJYRMYAPDJ-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.40
Rot. Bonds10

About 4-[4-(Benzyloxy)piperidino]butyl benzoate

4-[4-(Benzyloxy)piperidino]butyl benzoate (PubChem CID 9969234) has the molecular formula C23H29NO3 and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-(4-phenylmethoxypiperidin-1-yl)butyl benzoate.

Molecular Properties

Compound Name4-[4-(Benzyloxy)piperidino]butyl benzoate
PubChem CID9969234
Molecular FormulaC23H29NO3
Molecular Weight367.50 g/mol
Exact Mass367.21
IUPAC Name4-(4-phenylmethoxypiperidin-1-yl)butyl benzoate
SMILESC1CN(CCC1OCC2=CC=CC=C2)CCCCOC(=O)C3=CC=CC=C3
InChIInChI=1S/C23H29NO3/c25-23(21-11-5-2-6-12-21)26-18-8-7-15-24-16-13-22(14-17-24)27-19-20-9-3-1-4-10-20/h1-6,9-12,22H,7-8,13-19H2
InChIKeyPIHTVJYRMYAPDJ-UHFFFAOYSA-N
XLogP4.40
TPSA38.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity408

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(Benzyloxy)piperidino]butyl benzoate 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

Propiverine
CID 4942
Ebastine
CID 3191
Hexylcaine
CID 10770
Eprazinone
CID 3245
Fenbutrazate
CID 20395
Tropanserin
CID 68600
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
Propiverine Hydrochloride
CID 441412
Benzoclidine
CID 65630
Piperocaine Hydrochloride
CID 10781
Benzethidine
CID 62516
Piperocaine
CID 10782

Frequently Asked Questions

What is the IUPAC name of 4-[4-(Benzyloxy)piperidino]butyl benzoate?
The IUPAC name of 4-[4-(Benzyloxy)piperidino]butyl benzoate (CID 9969234) is 4-(4-phenylmethoxypiperidin-1-yl)butyl benzoate.
What is the SMILES notation for 4-[4-(Benzyloxy)piperidino]butyl benzoate?
The canonical SMILES for 4-[4-(Benzyloxy)piperidino]butyl benzoate is C1CN(CCC1OCC2=CC=CC=C2)CCCCOC(=O)C3=CC=CC=C3.
What is the InChIKey of 4-[4-(Benzyloxy)piperidino]butyl benzoate?
The InChIKey is PIHTVJYRMYAPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c25-23(21-11-5-2-6-12-21)26-18-8-7-15-24-16-13-22(14-17-24)27-19-20-9-3-1-4-10-20/h1-6,9-12,22H,7-8,13-19H2.
What are the key properties of 4-[4-(Benzyloxy)piperidino]butyl benzoate?
4-[4-(Benzyloxy)piperidino]butyl benzoate has a molecular weight of 367.50 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(Benzyloxy)piperidino]butyl benzoate is sourced from PubChem (CID 9969234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).