(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone

C12H15Cl2N2O+ — CID 6939011

IUPAC(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H14Cl2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3/p+1
InChIKeyGBJYMHJHFSYALJ-UHFFFAOYSA-O
MW274.17 g/mol
LogP0.96
Rot. Bonds1

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

(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 6939011) has the molecular formula C12H15Cl2N2O+ and a molecular weight of 274.17 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID6939011
Molecular FormulaC12H15Cl2N2O+
Molecular Weight274.17 g/mol
Exact Mass273.06
IUPAC Name(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H14Cl2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3/p+1
InChIKeyGBJYMHJHFSYALJ-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

[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543920
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734210
(2,6-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6943179

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone (CID 6939011) is (3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone is C[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is GBJYMHJHFSYALJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14Cl2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3/p+1.
What are the key properties of (3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone?
(3,4-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 (3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 6939011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).