1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride

C25H36ClN3 — CID 68754081

IUPAC1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride
SMILESCc1ccccc1C(C)N1CCC(N2CCN(c3ccccc3C)CC2)CC1.Cl
InChIInChI=1S/C25H35N3.ClH/c1-20-8-4-6-10-24(20)22(3)26-14-12-23(13-15-26)27-16-18-28(19-17-27)25-11-7-5-9-21(25)2;/h4-11,22-23H,12-19H2,1-3H3;1H
InChIKeyOEAMGJZYSLPBRS-UHFFFAOYSA-N
MW414.04 g/mol
LogP5.07
Rot. Bonds4

About 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride

1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride (PubChem CID 68754081) has the molecular formula C25H36ClN3 and a molecular weight of 414.04 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride
PubChem CID68754081
Molecular FormulaC25H36ClN3
Molecular Weight414.04 g/mol
Exact Mass413.26
IUPAC Name1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride
SMILESCc1ccccc1C(C)N1CCC(N2CCN(c3ccccc3C)CC2)CC1.Cl
InChIInChI=1S/C25H35N3.ClH/c1-20-8-4-6-10-24(20)22(3)26-14-12-23(13-15-26)27-16-18-28(19-17-27)25-11-7-5-9-21(25)2;/h4-11,22-23H,12-19H2,1-3H3;1H
InChIKeyOEAMGJZYSLPBRS-UHFFFAOYSA-N
XLogP5.07
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.04
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride?
The IUPAC name of 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride (CID 68754081) is 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride?
The canonical SMILES for 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride is Cc1ccccc1C(C)N1CCC(N2CCN(c3ccccc3C)CC2)CC1.Cl.
What is the InChIKey of 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride?
The InChIKey is OEAMGJZYSLPBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3.ClH/c1-20-8-4-6-10-24(20)22(3)26-14-12-23(13-15-26)27-16-18-28(19-17-27)25-11-7-5-9-21(25)2;/h4-11,22-23H,12-19H2,1-3H3;1H.
What are the key properties of 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride?
1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride has a molecular weight of 414.04 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[1-[1-(2-methylphenyl)ethyl]piperidin-4-yl]piperazine;hydrochloride is sourced from PubChem (CID 68754081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).