methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride

C22H26Cl3NO3 — CID 45265114

IUPACmethyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C22H25Cl2NO3.ClH/c1-27-22(26)18-3-2-12-25(15-18)13-14-28-21(16-4-8-19(23)9-5-16)17-6-10-20(24)11-7-17;/h4-11,18,21H,2-3,12-15H2,1H3;1H
InChIKeyBXPKUXWDRGWQFC-UHFFFAOYSA-N
MW458.81 g/mol
LogP5.41
Rot. Bonds7

About methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride

methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride (PubChem CID 45265114) has the molecular formula C22H26Cl3NO3 and a molecular weight of 458.81 g/mol. Its IUPAC name is methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride
PubChem CID45265114
Molecular FormulaC22H26Cl3NO3
Molecular Weight458.81 g/mol
Exact Mass457.10
IUPAC Namemethyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C22H25Cl2NO3.ClH/c1-27-22(26)18-3-2-12-25(15-18)13-14-28-21(16-4-8-19(23)9-5-16)17-6-10-20(24)11-7-17;/h4-11,18,21H,2-3,12-15H2,1H3;1H
InChIKeyBXPKUXWDRGWQFC-UHFFFAOYSA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.81
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride (CID 45265114) is methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride is COC(=O)C1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is BXPKUXWDRGWQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3.ClH/c1-27-22(26)18-3-2-12-25(15-18)13-14-28-21(16-4-8-19(23)9-5-16)17-6-10-20(24)11-7-17;/h4-11,18,21H,2-3,12-15H2,1H3;1H.
What are the key properties of methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride?
methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 458.81 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 45265114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).