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

C17H24N2O2 — CID 76988500

IUPAC3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(CN(C)c2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-18-11-9-15(10-12-18)13-19(2)16-6-3-14(4-7-16)5-8-17(20)21/h3-8,15H,9-13H2,1-2H3,(H,20,21)
InChIKeyQZUHNFVJPSOFIJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.56
Rot. Bonds5

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

3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 76988500) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid
PubChem CID76988500
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(CN(C)c2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-18-11-9-15(10-12-18)13-19(2)16-6-3-14(4-7-16)5-8-17(20)21/h3-8,15H,9-13H2,1-2H3,(H,20,21)
InChIKeyQZUHNFVJPSOFIJ-UHFFFAOYSA-N
XLogP2.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.56
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-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 79319739
3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid
CID 77008830
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 77017034
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
CID 76912170
4-(1-aminoethyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 63236717
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236757
(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 114858481
N-methyl-4-[1-(methylamino)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 63236805
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid (CID 76988500) is 3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid is CN1CCC(CN(C)c2ccc(C=CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is QZUHNFVJPSOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-18-11-9-15(10-12-18)13-19(2)16-6-3-14(4-7-16)5-8-17(20)21/h3-8,15H,9-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid?
3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76988500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).