4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate

C29H33NO3 — CID 10275242

IUPAC4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate
SMILESO=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H33NO3/c31-29(26-16-8-3-9-17-26)32-23-11-10-20-30-21-18-27(19-22-30)33-28(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-9,12-17,27-28H,10-11,18-23H2
InChIKeySUQKPOGAPWZPRM-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.89
Rot. Bonds10

About 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate

4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate (PubChem CID 10275242) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate
PubChem CID10275242
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate
SMILESO=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C29H33NO3/c31-29(26-16-8-3-9-17-26)32-23-11-10-20-30-21-18-27(19-22-30)33-28(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-9,12-17,27-28H,10-11,18-23H2
InChIKeySUQKPOGAPWZPRM-UHFFFAOYSA-N
XLogP5.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propiverine
CID 4942
Ebastine
CID 3191
Eprazinone
CID 3245
Carebastine
CID 65820
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
Piperocaine
CID 10782
4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
3-{4-[2-(Diphenylmethoxy)ethyl]piperazin-1-yl}-1-phenylpropan-1-one
CID 10693838
3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-one
CID 12017337

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate (CID 10275242) is 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate is O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate?
The InChIKey is SUQKPOGAPWZPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c31-29(26-16-8-3-9-17-26)32-23-11-10-20-30-21-18-27(19-22-30)33-28(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-9,12-17,27-28H,10-11,18-23H2.
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate?
4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate has a molecular weight of 443.59 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxypiperidin-1-yl)butyl benzoate is sourced from PubChem (CID 10275242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).