4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate

C23H28ClNO3 — CID 10222714

IUPAC4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate
SMILESO=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H28ClNO3/c24-21-10-6-9-20(17-21)23(26)27-16-5-4-13-25-14-11-22(12-15-25)28-18-19-7-2-1-3-8-19/h1-3,6-10,17,22H,4-5,11-16,18H2
InChIKeyNDGPQNPYSUGIAY-UHFFFAOYSA-N
MW401.93 g/mol
LogP4.96
Rot. Bonds9

About 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate

4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate (PubChem CID 10222714) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate.

Molecular Properties

Compound Name4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate
PubChem CID10222714
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate
SMILESO=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H28ClNO3/c24-21-10-6-9-20(17-21)23(26)27-16-5-4-13-25-14-11-22(12-15-25)28-18-19-7-2-1-3-8-19/h1-3,6-10,17,22H,4-5,11-16,18H2
InChIKeyNDGPQNPYSUGIAY-UHFFFAOYSA-N
XLogP4.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate?
The IUPAC name of 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate (CID 10222714) is 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate.
What is the SMILES notation for 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate?
The canonical SMILES for 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate is O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate?
The InChIKey is NDGPQNPYSUGIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO3/c24-21-10-6-9-20(17-21)23(26)27-16-5-4-13-25-14-11-22(12-15-25)28-18-19-7-2-1-3-8-19/h1-3,6-10,17,22H,4-5,11-16,18H2.
What are the key properties of 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate?
4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate has a molecular weight of 401.93 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-chlorobenzoate is sourced from PubChem (CID 10222714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).