ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol

C18H40N2O — CID 156729439

IUPACethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol
SMILESCC.CCC(C)CCCCN1CCN(CCCCO)CC1
InChIInChI=1S/C16H34N2O.C2H6/c1-3-16(2)8-4-5-9-17-11-13-18(14-12-17)10-6-7-15-19;1-2/h16,19H,3-15H2,1-2H3;1-2H3
InChIKeyRDRHXVMSMLYUIA-UHFFFAOYSA-N
MW300.53 g/mol
LogP3.62
Rot. Bonds10

About ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol

ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol (PubChem CID 156729439) has the molecular formula C18H40N2O and a molecular weight of 300.53 g/mol. Its IUPAC name is ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Nameethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol
PubChem CID156729439
Molecular FormulaC18H40N2O
Molecular Weight300.53 g/mol
Exact Mass300.31
IUPAC Nameethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol
SMILESCC.CCC(C)CCCCN1CCN(CCCCO)CC1
InChIInChI=1S/C16H34N2O.C2H6/c1-3-16(2)8-4-5-9-17-11-13-18(14-12-17)10-6-7-15-19;1-2/h16,19H,3-15H2,1-2H3;1-2H3
InChIKeyRDRHXVMSMLYUIA-UHFFFAOYSA-N
XLogP3.62
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol?
The IUPAC name of ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol (CID 156729439) is ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol.
What is the SMILES notation for ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol?
The canonical SMILES for ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol is CC.CCC(C)CCCCN1CCN(CCCCO)CC1.
What is the InChIKey of ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol?
The InChIKey is RDRHXVMSMLYUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O.C2H6/c1-3-16(2)8-4-5-9-17-11-13-18(14-12-17)10-6-7-15-19;1-2/h16,19H,3-15H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol?
ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol has a molecular weight of 300.53 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 156729439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).