1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium

C13H27N2O+ — CID 165138029

IUPAC1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium
SMILESCOC1CCC(CN2CC[NH2+]C(C)C2)CC1
InChIInChI=1S/C13H26N2O/c1-11-9-15(8-7-14-11)10-12-3-5-13(16-2)6-4-12/h11-14H,3-10H2,1-2H3/p+1
InChIKeyRSKFASQZUNPJDV-UHFFFAOYSA-O
MW227.37 g/mol
LogP0.46
Rot. Bonds3

About 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium

1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium (PubChem CID 165138029) has the molecular formula C13H27N2O+ and a molecular weight of 227.37 g/mol. Its IUPAC name is 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium.

Molecular Properties

Compound Name1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium
PubChem CID165138029
Molecular FormulaC13H27N2O+
Molecular Weight227.37 g/mol
Exact Mass227.21
IUPAC Name1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium
SMILESCOC1CCC(CN2CC[NH2+]C(C)C2)CC1
InChIInChI=1S/C13H26N2O/c1-11-9-15(8-7-14-11)10-12-3-5-13(16-2)6-4-12/h11-14H,3-10H2,1-2H3/p+1
InChIKeyRSKFASQZUNPJDV-UHFFFAOYSA-O
XLogP0.46
TPSA29.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium 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 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium?
The IUPAC name of 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium (CID 165138029) is 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium.
What is the SMILES notation for 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium?
The canonical SMILES for 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium is COC1CCC(CN2CC[NH2+]C(C)C2)CC1.
What is the InChIKey of 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium?
The InChIKey is RSKFASQZUNPJDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O/c1-11-9-15(8-7-14-11)10-12-3-5-13(16-2)6-4-12/h11-14H,3-10H2,1-2H3/p+1.
What are the key properties of 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium?
1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium has a molecular weight of 227.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium is sourced from PubChem (CID 165138029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).