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

C17H23NO2 — CID 76909541

IUPAC3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCC1CCN(Cc2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C17H23NO2/c1-2-14-8-10-18(11-9-14)13-16-5-3-4-15(12-16)6-7-17(19)20/h3-7,12,14H,2,8-11,13H2,1H3,(H,19,20)
InChIKeyHSNHZQBUGKIGNP-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.41
Rot. Bonds5

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

3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76909541) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76909541
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCC1CCN(Cc2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C17H23NO2/c1-2-14-8-10-18(11-9-14)13-16-5-3-4-15(12-16)6-7-17(19)20/h3-7,12,14H,2,8-11,13H2,1H3,(H,19,20)
InChIKeyHSNHZQBUGKIGNP-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909479
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655
3-[(4-ethylpiperidin-1-yl)methyl]benzohydrazide
CID 63577694
1-[[3-[(E)-but-1-enyl]phenyl]methyl]piperidin-4-amine;cyclopropylbenzene
CID 145307553
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76944834
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477
1-[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]ethanone
CID 159274096
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76909541) is 3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is CCC1CCN(Cc2cccc(C=CC(=O)O)c2)CC1.
What is the InChIKey of 3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is HSNHZQBUGKIGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-14-8-10-18(11-9-14)13-16-5-3-4-15(12-16)6-7-17(19)20/h3-7,12,14H,2,8-11,13H2,1H3,(H,19,20).
What are the key properties of 3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).