1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine

C28H46N2O3 — CID 23142016

IUPAC1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine
SMILESCOc1cc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(CC3CCOCC3)CC2)cc1OC
InChIInChI=1S/C28H46N2O3/c1-27(2)17-22(18-28(3,4)20-27)23-15-25(31-5)26(32-6)16-24(23)30-11-9-29(10-12-30)19-21-7-13-33-14-8-21/h15-16,21-22H,7-14,17-20H2,1-6H3
InChIKeyYXKBECKCZKFRBR-UHFFFAOYSA-N
MW458.69 g/mol
LogP5.57
Rot. Bonds6

About 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine

1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine (PubChem CID 23142016) has the molecular formula C28H46N2O3 and a molecular weight of 458.69 g/mol. Its IUPAC name is 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine
PubChem CID23142016
Molecular FormulaC28H46N2O3
Molecular Weight458.69 g/mol
Exact Mass458.35
IUPAC Name1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine
SMILESCOc1cc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(CC3CCOCC3)CC2)cc1OC
InChIInChI=1S/C28H46N2O3/c1-27(2)17-22(18-28(3,4)20-27)23-15-25(31-5)26(32-6)16-24(23)30-11-9-29(10-12-30)19-21-7-13-33-14-8-21/h15-16,21-22H,7-14,17-20H2,1-6H3
InChIKeyYXKBECKCZKFRBR-UHFFFAOYSA-N
XLogP5.57
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
The IUPAC name of 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine (CID 23142016) is 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
The canonical SMILES for 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine is COc1cc(C2CC(C)(C)CC(C)(C)C2)c(N2CCN(CC3CCOCC3)CC2)cc1OC.
What is the InChIKey of 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
The InChIKey is YXKBECKCZKFRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O3/c1-27(2)17-22(18-28(3,4)20-27)23-15-25(31-5)26(32-6)16-24(23)30-11-9-29(10-12-30)19-21-7-13-33-14-8-21/h15-16,21-22H,7-14,17-20H2,1-6H3.
What are the key properties of 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine?
1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine has a molecular weight of 458.69 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-(oxan-4-ylmethyl)piperazine is sourced from PubChem (CID 23142016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).