methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride

C23H29Cl2NO2 — CID 139746617

IUPACmethyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)CCCN(CCCc2ccccc2)C1.Cl
InChIInChI=1S/C23H28ClNO2.ClH/c1-27-22(26)23(17-20-10-12-21(24)13-11-20)14-6-16-25(18-23)15-5-9-19-7-3-2-4-8-19;/h2-4,7-8,10-13H,5-6,9,14-18H2,1H3;1H
InChIKeySREYSBVFKYMXKC-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.19
Rot. Bonds7

About methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride

methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride (PubChem CID 139746617) has the molecular formula C23H29Cl2NO2 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
PubChem CID139746617
Molecular FormulaC23H29Cl2NO2
Molecular Weight422.40 g/mol
Exact Mass421.16
IUPAC Namemethyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)CCCN(CCCc2ccccc2)C1.Cl
InChIInChI=1S/C23H28ClNO2.ClH/c1-27-22(26)23(17-20-10-12-21(24)13-11-20)14-6-16-25(18-23)15-5-9-19-7-3-2-4-8-19;/h2-4,7-8,10-13H,5-6,9,14-18H2,1H3;1H
InChIKeySREYSBVFKYMXKC-UHFFFAOYSA-N
XLogP5.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride (CID 139746617) is methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride is COC(=O)C1(Cc2ccc(Cl)cc2)CCCN(CCCc2ccccc2)C1.Cl.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride?
The InChIKey is SREYSBVFKYMXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2.ClH/c1-27-22(26)23(17-20-10-12-21(24)13-11-20)14-6-16-25(18-23)15-5-9-19-7-3-2-4-8-19;/h2-4,7-8,10-13H,5-6,9,14-18H2,1H3;1H.
What are the key properties of methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride?
methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride has a molecular weight of 422.40 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 139746617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).