(3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone

C13H25N3O — CID 55117038

IUPAC(3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone
SMILESCC1CCC(C(=O)N2CCN(C)CC2)CC1N
InChIInChI=1S/C13H25N3O/c1-10-3-4-11(9-12(10)14)13(17)16-7-5-15(2)6-8-16/h10-12H,3-9,14H2,1-2H3
InChIKeyQZBINSZTMQHTII-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.52
Rot. Bonds1

About (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone

(3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 55117038) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID55117038
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name(3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone
SMILESCC1CCC(C(=O)N2CCN(C)CC2)CC1N
InChIInChI=1S/C13H25N3O/c1-10-3-4-11(9-12(10)14)13(17)16-7-5-15(2)6-8-16/h10-12H,3-9,14H2,1-2H3
InChIKeyQZBINSZTMQHTII-UHFFFAOYSA-N
XLogP0.52
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone (CID 55117038) is (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone is CC1CCC(C(=O)N2CCN(C)CC2)CC1N.
What is the InChIKey of (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QZBINSZTMQHTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-10-3-4-11(9-12(10)14)13(17)16-7-5-15(2)6-8-16/h10-12H,3-9,14H2,1-2H3.
What are the key properties of (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone?
(3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 239.36 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylcyclohexyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 55117038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).