3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid

C17H24N2O2 — CID 76912170

IUPAC3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
SMILESCCN1CCC(N(C)c2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-3-19-12-10-16(11-13-19)18(2)15-7-4-14(5-8-15)6-9-17(20)21/h4-9,16H,3,10-13H2,1-2H3,(H,20,21)
InChIKeyNGCANRPZEQGAEI-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.70
Rot. Bonds5

About 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid

3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid (PubChem CID 76912170) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
PubChem CID76912170
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
SMILESCCN1CCC(N(C)c2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-3-19-12-10-16(11-13-19)18(2)15-7-4-14(5-8-15)6-9-17(20)21/h4-9,16H,3,10-13H2,1-2H3,(H,20,21)
InChIKeyNGCANRPZEQGAEI-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918086
3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 76988500
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 79319739
N-[4-(bromomethyl)phenyl]-1-ethyl-N-methylpiperidin-4-amine
CID 107082122
4-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
CID 55002690
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid
CID 77008830

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid (CID 76912170) is 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid is CCN1CCC(N(C)c2ccc(C=CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid?
The InChIKey is NGCANRPZEQGAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-19-12-10-16(11-13-19)18(2)15-7-4-14(5-8-15)6-9-17(20)21/h4-9,16H,3,10-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid?
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).