(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid

C17H22ClNO2 — CID 114858439

IUPAC(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCCC1CCN(c2ccc(Cl)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C17H22ClNO2/c1-2-3-13-8-10-19(11-9-13)16-6-5-15(18)12-14(16)4-7-17(20)21/h4-7,12-13H,2-3,8-11H2,1H3,(H,20,21)/b7-4+
InChIKeyBXIMCRXOJGRCFO-QPJJXVBHSA-N
MW307.82 g/mol
LogP4.45
Rot. Bonds5

About (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 114858439) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID114858439
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCCC1CCN(c2ccc(Cl)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C17H22ClNO2/c1-2-3-13-8-10-19(11-9-13)16-6-5-15(18)12-14(16)4-7-17(20)21/h4-7,12-13H,2-3,8-11H2,1H3,(H,20,21)/b7-4+
InChIKeyBXIMCRXOJGRCFO-QPJJXVBHSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-2-(4-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-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 76903867
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid
CID 114858237
(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 106315582
(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 114858573
[4-chloro-2-(4-propylpiperidin-1-yl)phenyl]methanamine
CID 63081802
5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
CID 114844366
(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 113418200
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43313102
(E)-3-[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858534
(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858419

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid (CID 114858439) is (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid is CCCC1CCN(c2ccc(Cl)cc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is BXIMCRXOJGRCFO-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-2-3-13-8-10-19(11-9-13)16-6-5-15(18)12-14(16)4-7-17(20)21/h4-7,12-13H,2-3,8-11H2,1H3,(H,20,21)/b7-4+.
What are the key properties of (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 307.82 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).