[[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate

C21H24ClNO3 — CID 174978163

IUPAC[[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate
SMILESO=COC(c1ccccc1)N1CCC(c2ccc(OCCCl)cc2)CC1
InChIInChI=1S/C21H24ClNO3/c22-12-15-25-20-8-6-17(7-9-20)18-10-13-23(14-11-18)21(26-16-24)19-4-2-1-3-5-19/h1-9,16,18,21H,10-15H2
InChIKeyRQMZXJBCDGJRKB-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.36
Rot. Bonds8

About [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate

[[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate (PubChem CID 174978163) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate.

Molecular Properties

Compound Name[[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate
PubChem CID174978163
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name[[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate
SMILESO=COC(c1ccccc1)N1CCC(c2ccc(OCCCl)cc2)CC1
InChIInChI=1S/C21H24ClNO3/c22-12-15-25-20-8-6-17(7-9-20)18-10-13-23(14-11-18)21(26-16-24)19-4-2-1-3-5-19/h1-9,16,18,21H,10-15H2
InChIKeyRQMZXJBCDGJRKB-UHFFFAOYSA-N
XLogP4.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate?
The IUPAC name of [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate (CID 174978163) is [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate.
What is the SMILES notation for [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate?
The canonical SMILES for [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate is O=COC(c1ccccc1)N1CCC(c2ccc(OCCCl)cc2)CC1.
What is the InChIKey of [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate?
The InChIKey is RQMZXJBCDGJRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c22-12-15-25-20-8-6-17(7-9-20)18-10-13-23(14-11-18)21(26-16-24)19-4-2-1-3-5-19/h1-9,16,18,21H,10-15H2.
What are the key properties of [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate?
[[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate has a molecular weight of 373.88 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(2-chloroethoxy)phenyl]piperidin-1-yl]-phenylmethyl] formate is sourced from PubChem (CID 174978163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).