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

C27H38N2O2 — CID 68976413

IUPAC1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine
SMILESCC1(C)C=C(c2ccccc2C2OC=C(N3CCN(CC4CC4)CC3)O2)CC(C)(C)C1
InChIInChI=1S/C27H38N2O2/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
InChIKeyNLQBQSWIHWNUIA-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.79
Rot. Bonds5

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

1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine (PubChem CID 68976413) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 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.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine
PubChem CID68976413
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine
SMILESCC1(C)C=C(c2ccccc2C2OC=C(N3CCN(CC4CC4)CC3)O2)CC(C)(C)C1
InChIInChI=1S/C27H38N2O2/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
InChIKeyNLQBQSWIHWNUIA-UHFFFAOYSA-N
XLogP5.79
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine (CID 68976413) is 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine.
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?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine is CC1(C)C=C(c2ccccc2C2OC=C(N3CCN(CC4CC4)CC3)O2)CC(C)(C)C1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine?
The InChIKey is NLQBQSWIHWNUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/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.
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?
1-(cyclopropylmethyl)-4-[2-[2-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-1,3-dioxol-4-yl]piperazine has a molecular weight of 422.61 g/mol, XLogP of 5.79, 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 is sourced from PubChem (CID 68976413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).