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

C18H25NO2 — CID 83044280

IUPAC(E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCCC1CCCCN1c1ccc(/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C18H25NO2/c1-3-6-16-7-4-5-12-19(16)17-10-8-15(14(2)13-17)9-11-18(20)21/h8-11,13,16H,3-7,12H2,1-2H3,(H,20,21)/b11-9+
InChIKeyPYWSWBXYNKOJMN-PKNBQFBNSA-N
MW287.40 g/mol
LogP4.25
Rot. Bonds5

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

(E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 83044280) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID83044280
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCCC1CCCCN1c1ccc(/C=C/C(=O)O)c(C)c1
InChIInChI=1S/C18H25NO2/c1-3-6-16-7-4-5-12-19(16)17-10-8-15(14(2)13-17)9-11-18(20)21/h8-11,13,16H,3-7,12H2,1-2H3,(H,20,21)/b11-9+
InChIKeyPYWSWBXYNKOJMN-PKNBQFBNSA-N
XLogP4.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76936659
4-(2-ethylpiperidin-1-yl)-2-methylbenzaldehyde
CID 55038666
4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde
CID 104690453
(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
CID 104690853
1-[2-hydroxy-4-(2-propylpiperidin-1-yl)phenyl]ethanone
CID 83056595
3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
CID 76997447
3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid
CID 76937352
2-[1-(4-amino-3-methylphenyl)piperidin-2-yl]ethanol
CID 43436167
5-methyl-6-(2-propylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 83055806
2-chloro-4-(2-propylpiperidin-1-yl)pyridine
CID 104577128
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbenzaldehyde
CID 62888082
(E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid
CID 114411497

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid (CID 83044280) is (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid is CCCC1CCCCN1c1ccc(/C=C/C(=O)O)c(C)c1.
What is the InChIKey of (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is PYWSWBXYNKOJMN-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-6-16-7-4-5-12-19(16)17-10-8-15(14(2)13-17)9-11-18(20)21/h8-11,13,16H,3-7,12H2,1-2H3,(H,20,21)/b11-9+.
What are the key properties of (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 287.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 83044280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).