(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

C19H21ClN3O+ — CID 2095198

IUPAC(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(Cl)nc1)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H20ClN3O/c20-18-9-8-17(15-21-18)19(24)23-13-11-22(12-14-23)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/p+1/b7-4+
InChIKeyIXKDRJLXIJXAPQ-QPJJXVBHSA-O
MW342.85 g/mol
LogP1.79
Rot. Bonds4

About (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone

(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone (PubChem CID 2095198) has the molecular formula C19H21ClN3O+ and a molecular weight of 342.85 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
PubChem CID2095198
Molecular FormulaC19H21ClN3O+
Molecular Weight342.85 g/mol
Exact Mass342.14
IUPAC Name(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(Cl)nc1)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H20ClN3O/c20-18-9-8-17(15-21-18)19(24)23-13-11-22(12-14-23)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/p+1/b7-4+
InChIKeyIXKDRJLXIJXAPQ-QPJJXVBHSA-O
XLogP1.79
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone 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-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
N-cyclohexyl-4-(3-phenylprop-2-enyl)piperazin-4-ium-1-carboxamide
CID 3564830
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
1-(2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6938282
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26756608
(6-chloro-3-pyridinyl)-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methanone
CID 134062230
(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 7248366
(1S,2R,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11881272
(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 7122354
(6-chloro-3-pyridinyl)-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53150688

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone (CID 2095198) is (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is O=C(c1ccc(Cl)nc1)N1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is IXKDRJLXIJXAPQ-QPJJXVBHSA-O. The full InChI is InChI=1S/C19H20ClN3O/c20-18-9-8-17(15-21-18)19(24)23-13-11-22(12-14-23)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/p+1/b7-4+.
What are the key properties of (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 342.85 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 2095198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).