ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

C15H24N2O2 — CID 143662062

IUPACethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCC.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H18N2O2.C2H6/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-2/h2-5H,6-10H2,1H3,(H,16,17);1-2H3
InChIKeyCQFJZIPRNSAJPS-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.16
Rot. Bonds3

About ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 143662062) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Nameethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID143662062
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Nameethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCC.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C13H18N2O2.C2H6/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-2/h2-5H,6-10H2,1H3,(H,16,17);1-2H3
InChIKeyCQFJZIPRNSAJPS-UHFFFAOYSA-N
XLogP2.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
1-methyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
CID 145147201
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
N-(2-hydroxyethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110903134
(2-chlorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724584
N-(1-amino-2-methylpropan-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119521599
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
CID 139211314
4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 122035157
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 143662062) is ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is CC.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is CQFJZIPRNSAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.C2H6/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-2/h2-5H,6-10H2,1H3,(H,16,17);1-2H3.
What are the key properties of ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 264.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 143662062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).