(Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid

C15H20N2O2 — CID 21187011

IUPAC(Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccccc1N1CCN(C)CC1
InChIInChI=1S/C15H20N2O2/c1-12(11-15(18)19)13-5-3-4-6-14(13)17-9-7-16(2)8-10-17/h3-6,11H,7-10H2,1-2H3,(H,18,19)/b12-11-
InChIKeyQXVNHSFYCKPIBD-QXMHVHEDSA-N
MW260.34 g/mol
LogP1.93
Rot. Bonds3

About (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid

(Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid (PubChem CID 21187011) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid
PubChem CID21187011
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccccc1N1CCN(C)CC1
InChIInChI=1S/C15H20N2O2/c1-12(11-15(18)19)13-5-3-4-6-14(13)17-9-7-16(2)8-10-17/h3-6,11H,7-10H2,1-2H3,(H,18,19)/b12-11-
InChIKeyQXVNHSFYCKPIBD-QXMHVHEDSA-N
XLogP1.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 174711988
(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 44818666
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499
3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 28807045
2-methylbut-2-enedioic acid;phthalic acid
CID 67855060
1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanone
CID 63610409
1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
CID 56692641
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid?
The IUPAC name of (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid (CID 21187011) is (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid is C/C(=C/C(=O)O)c1ccccc1N1CCN(C)CC1.
What is the InChIKey of (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid?
The InChIKey is QXVNHSFYCKPIBD-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(11-15(18)19)13-5-3-4-6-14(13)17-9-7-16(2)8-10-17/h3-6,11H,7-10H2,1-2H3,(H,18,19)/b12-11-.
What are the key properties of (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid?
(Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid has a molecular weight of 260.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid is sourced from PubChem (CID 21187011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).