[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone

C14H21N2O2+ — CID 5057731

IUPAC[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[NH+](CCO)CC1
InChIInChI=1S/C14H20N2O2/c1-12-4-2-3-5-13(12)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3/p+1
InChIKeyNCCZDRLJYRXIRA-UHFFFAOYSA-O
MW249.33 g/mol
LogP-0.67
Rot. Bonds3

About [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone

[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone (PubChem CID 5057731) has the molecular formula C14H21N2O2+ and a molecular weight of 249.33 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone
PubChem CID5057731
Molecular FormulaC14H21N2O2+
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[NH+](CCO)CC1
InChIInChI=1S/C14H20N2O2/c1-12-4-2-3-5-13(12)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3/p+1
InChIKeyNCCZDRLJYRXIRA-UHFFFAOYSA-O
XLogP-0.67
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
[4-(3-hydroxypropyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 82090858
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 48868968
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365357
1-[4-(2-methylbenzoyl)piperazin-1-yl]propan-2-one
CID 82132828
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
(4-deuteriopiperazin-1-yl)-(2-methylphenyl)methanone
CID 175795423
[1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
CID 8893067
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
2-ethyl-1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365362

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone (CID 5057731) is [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CC[NH+](CCO)CC1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone?
The InChIKey is NCCZDRLJYRXIRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O2/c1-12-4-2-3-5-13(12)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3/p+1.
What are the key properties of [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone?
[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone has a molecular weight of 249.33 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 5057731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).