1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride

C27H44ClN3 — CID 23142955

IUPAC1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride
SMILESCC1(C)CCC(c2cc(N3CCCCC3)ccc2N2CCN(CC3CC3)CC2)CC1.Cl
InChIInChI=1S/C27H43N3.ClH/c1-27(2)12-10-23(11-13-27)25-20-24(29-14-4-3-5-15-29)8-9-26(25)30-18-16-28(17-19-30)21-22-6-7-22;/h8-9,20,22-23H,3-7,10-19,21H2,1-2H3;1H
InChIKeyWYGCKQSNDVWUEN-UHFFFAOYSA-N
MW446.12 g/mol
LogP6.31
Rot. Bonds5

About 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride

1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride (PubChem CID 23142955) has the molecular formula C27H44ClN3 and a molecular weight of 446.12 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride
PubChem CID23142955
Molecular FormulaC27H44ClN3
Molecular Weight446.12 g/mol
Exact Mass445.32
IUPAC Name1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride
SMILESCC1(C)CCC(c2cc(N3CCCCC3)ccc2N2CCN(CC3CC3)CC2)CC1.Cl
InChIInChI=1S/C27H43N3.ClH/c1-27(2)12-10-23(11-13-27)25-20-24(29-14-4-3-5-15-29)8-9-26(25)30-18-16-28(17-19-30)21-22-6-7-22;/h8-9,20,22-23H,3-7,10-19,21H2,1-2H3;1H
InChIKeyWYGCKQSNDVWUEN-UHFFFAOYSA-N
XLogP6.31
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.12
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride (CID 23142955) is 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride is CC1(C)CCC(c2cc(N3CCCCC3)ccc2N2CCN(CC3CC3)CC2)CC1.Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride?
The InChIKey is WYGCKQSNDVWUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3.ClH/c1-27(2)12-10-23(11-13-27)25-20-24(29-14-4-3-5-15-29)8-9-26(25)30-18-16-28(17-19-30)21-22-6-7-22;/h8-9,20,22-23H,3-7,10-19,21H2,1-2H3;1H.
What are the key properties of 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride?
1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride has a molecular weight of 446.12 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[2-(4,4-dimethylcyclohexyl)-4-piperidin-1-ylphenyl]piperazine;hydrochloride is sourced from PubChem (CID 23142955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).