(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone

C12H15Cl2N2O+ — CID 6943179

IUPAC(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C12H14Cl2N2O/c1-15-5-7-16(8-6-15)12(17)11-9(13)3-2-4-10(11)14/h2-4H,5-8H2,1H3/p+1
InChIKeyIWYGRTHNHFUYDR-UHFFFAOYSA-O
MW274.17 g/mol
LogP0.96
Rot. Bonds1

About (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone

(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 6943179) has the molecular formula C12H15Cl2N2O+ and a molecular weight of 274.17 g/mol. Its IUPAC name is (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID6943179
Molecular FormulaC12H15Cl2N2O+
Molecular Weight274.17 g/mol
Exact Mass273.06
IUPAC Name(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C12H14Cl2N2O/c1-15-5-7-16(8-6-15)12(17)11-9(13)3-2-4-10(11)14/h2-4H,5-8H2,1H3/p+1
InChIKeyIWYGRTHNHFUYDR-UHFFFAOYSA-O
XLogP0.96
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555
(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001
(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939011
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 78771391
[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777
3-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119300363
methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 71982036
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
4-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butan-1-one
CID 119300386
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108536557
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone (CID 6943179) is (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone is C[NH+]1CCN(C(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is IWYGRTHNHFUYDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14Cl2N2O/c1-15-5-7-16(8-6-15)12(17)11-9(13)3-2-4-10(11)14/h2-4H,5-8H2,1H3/p+1.
What are the key properties of (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 274.17 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 6943179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).