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

C21H23Cl3N2O — CID 45261995

IUPAC1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride
SMILESCl.N#CC1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22Cl2N2O.ClH/c22-19-7-3-17(4-8-19)21(18-5-9-20(23)10-6-18)26-13-12-25-11-1-2-16(14-24)15-25;/h3-10,16,21H,1-2,11-13,15H2;1H
InChIKeyFAOHEKPRCIFIOS-UHFFFAOYSA-N
MW425.79 g/mol
LogP5.76
Rot. Bonds6

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

1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride (PubChem CID 45261995) has the molecular formula C21H23Cl3N2O and a molecular weight of 425.79 g/mol. Its IUPAC name is 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride
PubChem CID45261995
Molecular FormulaC21H23Cl3N2O
Molecular Weight425.79 g/mol
Exact Mass424.09
IUPAC Name1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride
SMILESCl.N#CC1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H22Cl2N2O.ClH/c22-19-7-3-17(4-8-19)21(18-5-9-20(23)10-6-18)26-13-12-25-11-1-2-16(14-24)15-25;/h3-10,16,21H,1-2,11-13,15H2;1H
InChIKeyFAOHEKPRCIFIOS-UHFFFAOYSA-N
XLogP5.76
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride?
The IUPAC name of 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride (CID 45261995) is 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride?
The canonical SMILES for 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride is Cl.N#CC1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride?
The InChIKey is FAOHEKPRCIFIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O.ClH/c22-19-7-3-17(4-8-19)21(18-5-9-20(23)10-6-18)26-13-12-25-11-1-2-16(14-24)15-25;/h3-10,16,21H,1-2,11-13,15H2;1H.
What are the key properties of 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride?
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride has a molecular weight of 425.79 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 45261995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).