(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone

C14H21N2O+ — CID 7242278

IUPAC(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[NH+](C)CC2)c1
InChIInChI=1S/C14H20N2O/c1-11-8-12(2)10-13(9-11)14(17)16-6-4-15(3)5-7-16/h8-10H,4-7H2,1-3H3/p+1
InChIKeyCOWFNBFSVSSGLV-UHFFFAOYSA-O
MW233.34 g/mol
LogP0.27
Rot. Bonds1

About (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone

(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 7242278) has the molecular formula C14H21N2O+ and a molecular weight of 233.34 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID7242278
Molecular FormulaC14H21N2O+
Molecular Weight233.34 g/mol
Exact Mass233.16
IUPAC Name(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[NH+](C)CC2)c1
InChIInChI=1S/C14H20N2O/c1-11-8-12(2)10-13(9-11)14(17)16-6-4-15(3)5-7-16/h8-10H,4-7H2,1-3H3/p+1
InChIKeyCOWFNBFSVSSGLV-UHFFFAOYSA-O
XLogP0.27
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777
(3,5-dimethylphenyl)-pyrrolidin-1-ylmethanone;ethane;methoxymethane
CID 142986703
(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939011
(3,5-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025498
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 33014024
1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123254
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 32518605
(4-methylpiperazin-4-ium-1-yl)-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 9183186
1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile
CID 49064706
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 32515989

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone (CID 7242278) is (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone is Cc1cc(C)cc(C(=O)N2CC[NH+](C)CC2)c1.
What is the InChIKey of (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is COWFNBFSVSSGLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O/c1-11-8-12(2)10-13(9-11)14(17)16-6-4-15(3)5-7-16/h8-10H,4-7H2,1-3H3/p+1.
What are the key properties of (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 233.34 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7242278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).