(2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine

C13H26N2O — CID 165137847

IUPAC(2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine
SMILESCOC1CCC(CN2CCNC[C@@H]2C)CC1
InChIInChI=1S/C13H26N2O/c1-11-9-14-7-8-15(11)10-12-3-5-13(16-2)6-4-12/h11-14H,3-10H2,1-2H3/t11-,12?,13?/m0/s1
InChIKeyMCCCFRRJWIBRFC-HIFPTAJRSA-N
MW226.36 g/mol
LogP1.49
Rot. Bonds3

About (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine

(2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine (PubChem CID 165137847) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine
PubChem CID165137847
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine
SMILESCOC1CCC(CN2CCNC[C@@H]2C)CC1
InChIInChI=1S/C13H26N2O/c1-11-9-14-7-8-15(11)10-12-3-5-13(16-2)6-4-12/h11-14H,3-10H2,1-2H3/t11-,12?,13?/m0/s1
InChIKeyMCCCFRRJWIBRFC-HIFPTAJRSA-N
XLogP1.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine?
The IUPAC name of (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine (CID 165137847) is (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine?
The canonical SMILES for (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine is COC1CCC(CN2CCNC[C@@H]2C)CC1.
What is the InChIKey of (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine?
The InChIKey is MCCCFRRJWIBRFC-HIFPTAJRSA-N. The full InChI is InChI=1S/C13H26N2O/c1-11-9-14-7-8-15(11)10-12-3-5-13(16-2)6-4-12/h11-14H,3-10H2,1-2H3/t11-,12?,13?/m0/s1.
What are the key properties of (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine?
(2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine has a molecular weight of 226.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 165137847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).