(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride

C13H18Cl2N2O2 — CID 18531723

IUPAC(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](CCO)CC1.[Cl-]
InChIInChI=1S/C13H17ClN2O2.ClH/c14-12-3-1-2-11(10-12)13(18)16-6-4-15(5-7-16)8-9-17;/h1-3,10,17H,4-9H2;1H
InChIKeyNREPVMIYWAWWDT-UHFFFAOYSA-N
MW305.20 g/mol
LogP-3.32
Rot. Bonds3

About (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride

(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride (PubChem CID 18531723) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
PubChem CID18531723
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Name(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](CCO)CC1.[Cl-]
InChIInChI=1S/C13H17ClN2O2.ClH/c14-12-3-1-2-11(10-12)13(18)16-6-4-15(5-7-16)8-9-17;/h1-3,10,17H,4-9H2;1H
InChIKeyNREPVMIYWAWWDT-UHFFFAOYSA-N
XLogP-3.32
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 5-3.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
CID 2336349
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
CID 43834597
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(3-chlorophenyl)-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108846
(3-chlorophenyl)-[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 7108845
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 6593190
[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3-chlorophenyl)methanone
CID 11896899

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride?
The IUPAC name of (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride (CID 18531723) is (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride.
What is the SMILES notation for (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride?
The canonical SMILES for (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride is O=C(c1cccc(Cl)c1)N1CC[NH+](CCO)CC1.[Cl-].
What is the InChIKey of (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride?
The InChIKey is NREPVMIYWAWWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.ClH/c14-12-3-1-2-11(10-12)13(18)16-6-4-15(5-7-16)8-9-17;/h1-3,10,17H,4-9H2;1H.
What are the key properties of (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride?
(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride has a molecular weight of 305.20 g/mol, XLogP of -3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride is sourced from PubChem (CID 18531723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).