2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

C22H38N4O2 — CID 75131595

IUPAC2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCOCCN1CCN(CC2C=C(C)C(Cc3nnc(C)o3)CC2C(C)C)CC1
InChIInChI=1S/C22H38N4O2/c1-16(2)21-13-19(14-22-24-23-18(4)28-22)17(3)12-20(21)15-26-8-6-25(7-9-26)10-11-27-5/h12,16,19-21H,6-11,13-15H2,1-5H3
InChIKeyOHNSINRVMNRNCQ-UHFFFAOYSA-N
MW390.57 g/mol
LogP3.04
Rot. Bonds8

About 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 75131595) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID75131595
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCOCCN1CCN(CC2C=C(C)C(Cc3nnc(C)o3)CC2C(C)C)CC1
InChIInChI=1S/C22H38N4O2/c1-16(2)21-13-19(14-22-24-23-18(4)28-22)17(3)12-20(21)15-26-8-6-25(7-9-26)10-11-27-5/h12,16,19-21H,6-11,13-15H2,1-5H3
InChIKeyOHNSINRVMNRNCQ-UHFFFAOYSA-N
XLogP3.04
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 75131595) is 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is COCCN1CCN(CC2C=C(C)C(Cc3nnc(C)o3)CC2C(C)C)CC1.
What is the InChIKey of 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is OHNSINRVMNRNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-16(2)21-13-19(14-22-24-23-18(4)28-22)17(3)12-20(21)15-26-8-6-25(7-9-26)10-11-27-5/h12,16,19-21H,6-11,13-15H2,1-5H3.
What are the key properties of 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 390.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 75131595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).