4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one

C13H25N3O — CID 55215919

IUPAC4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one
SMILESCC1CCC(CN)C(N2CCNC(=O)C2C)C1
InChIInChI=1S/C13H25N3O/c1-9-3-4-11(8-14)12(7-9)16-6-5-15-13(17)10(16)2/h9-12H,3-8,14H2,1-2H3,(H,15,17)
InChIKeyBWZABLHZHVIEEF-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.57
Rot. Bonds2

About 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one

4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one (PubChem CID 55215919) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one
PubChem CID55215919
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one
SMILESCC1CCC(CN)C(N2CCNC(=O)C2C)C1
InChIInChI=1S/C13H25N3O/c1-9-3-4-11(8-14)12(7-9)16-6-5-15-13(17)10(16)2/h9-12H,3-8,14H2,1-2H3,(H,15,17)
InChIKeyBWZABLHZHVIEEF-UHFFFAOYSA-N
XLogP0.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one (CID 55215919) is 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one is CC1CCC(CN)C(N2CCNC(=O)C2C)C1.
What is the InChIKey of 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one?
The InChIKey is BWZABLHZHVIEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-9-3-4-11(8-14)12(7-9)16-6-5-15-13(17)10(16)2/h9-12H,3-8,14H2,1-2H3,(H,15,17).
What are the key properties of 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one?
4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one has a molecular weight of 239.36 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 55215919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).