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

C27H39ClN2O2 — CID 68976412

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

1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride (PubChem CID 68976412) has the molecular formula C27H39ClN2O2 and a molecular weight of 459.07 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
• PubChem CID: 68976412
• Molecular Formula: C27H39ClN2O2
• Molecular Weight: 459.07 g/mol
• Exact Mass: 458.27
• IUPAC Name: 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride
• SMILES: CC1(C)C=C(c2ccccc2C2OC=C(N3CCN(CC4CC4)CC3)O2)CC(C)(C)C1.Cl
• InChI: InChI=1S/C27H38N2O2.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;/h5-8,15,18,20,25H,9-14,16-17,19H2,1-4H3;1H
• InChIKey: NXTYFUJUELTTHI-UHFFFAOYSA-N
• XLogP: 6.21
• 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	459.07
LogP ≤ 5	6.21
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-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?

The IUPAC name of 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride (CID 68976412) is 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride.

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

The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride is CC1(C)C=C(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-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride?

The InChIKey is NXTYFUJUELTTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2.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;/h5-8,15,18,20,25H,9-14,16-17,19H2,1-4H3;1H.

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

1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride has a molecular weight of 459.07 g/mol, XLogP of 6.21, 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-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine;hydrochloride is sourced from PubChem (CID 68976412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).