(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid

C17H24N2O2 — CID 170863220

IUPAC(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
SMILESCN1CCN(CCCc2ccccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C17H24N2O2/c1-18-11-13-19(14-12-18)10-4-7-15-5-2-3-6-16(15)8-9-17(20)21/h2-3,5-6,8-9H,4,7,10-14H2,1H3,(H,20,21)/b9-8+
InChIKeyNLBOTAVDJWUKCK-CMDGGOBGSA-N
MW288.39 g/mol
LogP1.96
Rot. Bonds6

About (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid

(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid (PubChem CID 170863220) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
PubChem CID170863220
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
SMILESCN1CCN(CCCc2ccccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C17H24N2O2/c1-18-11-13-19(14-12-18)10-4-7-15-5-2-3-6-16(15)8-9-17(20)21/h2-3,5-6,8-9H,4,7,10-14H2,1H3,(H,20,21)/b9-8+
InChIKeyNLBOTAVDJWUKCK-CMDGGOBGSA-N
XLogP1.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.96
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

(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
1-methyl-4-[3-[2-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenyl]propyl]piperazine
CID 170863059
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid
CID 18765885
2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid
CID 170862354
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
3-[2-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918131
1-methyl-4-[3-(2-prop-2-enoxyphenyl)propyl]piperazine
CID 170862374
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid
CID 18372384
(E)-3-[2-(4,6-dihydroxynonyl)phenyl]prop-2-enoic acid
CID 142769412

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid (CID 170863220) is (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid is CN1CCN(CCCc2ccccc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid?
The InChIKey is NLBOTAVDJWUKCK-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-18-11-13-19(14-12-18)10-4-7-15-5-2-3-6-16(15)8-9-17(20)21/h2-3,5-6,8-9H,4,7,10-14H2,1H3,(H,20,21)/b9-8+.
What are the key properties of (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170863220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).