1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine

C32H50N2 — CID 89177017

IUPAC1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine
SMILESC=C1CC(c2cc(C3=CC(C)(C)CC(C)(C)C3)ccc2N2CCN(CCC)CC2)CC(C)(C)C1
InChIInChI=1S/C32H50N2/c1-9-12-33-13-15-34(16-14-33)29-11-10-25(27-21-31(5,6)23-32(7,8)22-27)18-28(29)26-17-24(2)19-30(3,4)20-26/h10-11,18,21,26H,2,9,12-17,19-20,22-23H2,1,3-8H3
InChIKeyUIKOBBRDJWQNQF-UHFFFAOYSA-N
MW462.77 g/mol
LogP8.30
Rot. Bonds5

About 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine

1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine (PubChem CID 89177017) has the molecular formula C32H50N2 and a molecular weight of 462.77 g/mol. Its IUPAC name is 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine.

Molecular Properties

Compound Name1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine
PubChem CID89177017
Molecular FormulaC32H50N2
Molecular Weight462.77 g/mol
Exact Mass462.40
IUPAC Name1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine
SMILESC=C1CC(c2cc(C3=CC(C)(C)CC(C)(C)C3)ccc2N2CCN(CCC)CC2)CC(C)(C)C1
InChIInChI=1S/C32H50N2/c1-9-12-33-13-15-34(16-14-33)29-11-10-25(27-21-31(5,6)23-32(7,8)22-27)18-28(29)26-17-24(2)19-30(3,4)20-26/h10-11,18,21,26H,2,9,12-17,19-20,22-23H2,1,3-8H3
InChIKeyUIKOBBRDJWQNQF-UHFFFAOYSA-N
XLogP8.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine?
The IUPAC name of 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine (CID 89177017) is 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine.
What is the SMILES notation for 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine?
The canonical SMILES for 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine is C=C1CC(c2cc(C3=CC(C)(C)CC(C)(C)C3)ccc2N2CCN(CCC)CC2)CC(C)(C)C1.
What is the InChIKey of 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine?
The InChIKey is UIKOBBRDJWQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2/c1-9-12-33-13-15-34(16-14-33)29-11-10-25(27-21-31(5,6)23-32(7,8)22-27)18-28(29)26-17-24(2)19-30(3,4)20-26/h10-11,18,21,26H,2,9,12-17,19-20,22-23H2,1,3-8H3.
What are the key properties of 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine?
1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine has a molecular weight of 462.77 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethyl-5-methylidenecyclohexyl)-4-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]-4-propylpiperazine is sourced from PubChem (CID 89177017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).