1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride

C27H41ClN2O2 — CID 68977784

About 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride

1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride (PubChem CID 68977784) has the molecular formula C27H41ClN2O2 and a molecular weight of 461.09 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
• PubChem CID: 68977784
• Molecular Formula: C27H41ClN2O2
• Molecular Weight: 461.09 g/mol
• Exact Mass: 460.29
• IUPAC Name: 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
• SMILES: CC1(C)CC(c2ccccc2C2OC=C(N3CCN(CC4CC4)CC3)O2)CC(C)(C)C1.Cl
• InChI: InChI=1S/C27H40N2O2.ClH/c1-26(2)15-21(16-27(3,4)19-26)22-7-5-6-8-23(22)25-30-18-24(31-25)29-13-11-28(12-14-29)17-20-9-10-20;/h5-8,18,20-21,25H,9-17,19H2,1-4H3;1H
• InChIKey: HCUZCCUSKCJKQC-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.09
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?

The IUPAC name of 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride (CID 68977784) is 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride.

What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?

The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride is CC1(C)CC(c2ccccc2C2OC=C(N3CCN(CC4CC4)CC3)O2)CC(C)(C)C1.Cl.

What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?

The InChIKey is HCUZCCUSKCJKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2.ClH/c1-26(2)15-21(16-27(3,4)19-26)22-7-5-6-8-23(22)25-30-18-24(31-25)29-13-11-28(12-14-29)17-20-9-10-20;/h5-8,18,20-21,25H,9-17,19H2,1-4H3;1H.

What are the key properties of 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?

1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride has a molecular weight of 461.09 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride is sourced from PubChem (CID 68977784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).