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

C19H20ClN3O — CID 2095199

IUPAC(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCN(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/b7-4+
InChIKeyIXKDRJLXIJXAPQ-QPJJXVBHSA-N
MW341.84 g/mol
LogP3.21
Rot. Bonds4

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

(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 2095199) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID2095199
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCN(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/b7-4+
InChIKeyIXKDRJLXIJXAPQ-QPJJXVBHSA-N
XLogP3.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 2095199) is (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)nc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is IXKDRJLXIJXAPQ-QPJJXVBHSA-N. 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/b7-4+.
What are the key properties of (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 341.84 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2095199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).