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

C15H20N2O2 — CID 76936194

IUPAC3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCN(C)CC1
InChIInChI=1S/C15H20N2O2/c1-12-11-13(4-6-15(18)19)3-5-14(12)17-9-7-16(2)8-10-17/h3-6,11H,7-10H2,1-2H3,(H,18,19)
InChIKeyMVDGMUIOSWDEGX-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.84
Rot. Bonds3

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

3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 76936194) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID76936194
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCN(C)CC1
InChIInChI=1S/C15H20N2O2/c1-12-11-13(4-6-15(18)19)3-5-14(12)17-9-7-16(2)8-10-17/h3-6,11H,7-10H2,1-2H3,(H,18,19)
InChIKeyMVDGMUIOSWDEGX-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142
3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77111371
3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936213
3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]prop-2-enoic acid
CID 150280289
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
CID 81464930
(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-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid (CID 76936194) is 3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is MVDGMUIOSWDEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-11-13(4-6-15(18)19)3-5-14(12)17-9-7-16(2)8-10-17/h3-6,11H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid?
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 260.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76936194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).