2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one

C16H30N2O — CID 55216797

IUPAC2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CN2CCN(C)C(C)C2)C1
InChIInChI=1S/C16H30N2O/c1-12(2)14-5-6-16(19)15(9-14)11-18-8-7-17(4)13(3)10-18/h12-15H,5-11H2,1-4H3
InChIKeyROCOTZLEWCCCGZ-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.26
Rot. Bonds3

About 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one

2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 55216797) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID55216797
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CN2CCN(C)C(C)C2)C1
InChIInChI=1S/C16H30N2O/c1-12(2)14-5-6-16(19)15(9-14)11-18-8-7-17(4)13(3)10-18/h12-15H,5-11H2,1-4H3
InChIKeyROCOTZLEWCCCGZ-UHFFFAOYSA-N
XLogP2.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-4-propan-2-ylcyclohexan-1-one
CID 82685075
4-ethyl-2-[(4-propan-2-ylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 103502496
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-4-methylcyclohexan-1-one
CID 63634778
2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]-4-propylcyclohexan-1-one
CID 113418795
2-[(2-ethylpiperidin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 55106254
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 63236354
2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one
CID 63399886
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 62707930
4-ethyl-2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 112628882
1-cyclopropyl-N-[2-(3,4-dimethylpiperazin-1-yl)ethyl]ethanamine
CID 63621690
2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one
CID 103502471
2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one
CID 107900844

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one (CID 55216797) is 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(CN2CCN(C)C(C)C2)C1.
What is the InChIKey of 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is ROCOTZLEWCCCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-12(2)14-5-6-16(19)15(9-14)11-18-8-7-17(4)13(3)10-18/h12-15H,5-11H2,1-4H3.
What are the key properties of 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one?
2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 266.43 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 55216797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).