(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide

C25H23ClN4O2 — CID 87048288

IUPAC(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide
SMILESO=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H23ClN4O2/c26-23-19(8-7-13-27-23)18-22(24(31)28-20-9-3-1-4-10-20)25(32)30-16-14-29(15-17-30)21-11-5-2-6-12-21/h1-13,18H,14-17H2,(H,28,31)/b22-18+
InChIKeyMKVLYRMBODFJJT-RELWKKBWSA-N
MW446.94 g/mol
LogP4.11
Rot. Bonds5

About (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide

(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide (PubChem CID 87048288) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide
PubChem CID87048288
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide
SMILESO=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H23ClN4O2/c26-23-19(8-7-13-27-23)18-22(24(31)28-20-9-3-1-4-10-20)25(32)30-16-14-29(15-17-30)21-11-5-2-6-12-21/h1-13,18H,14-17H2,(H,28,31)/b22-18+
InChIKeyMKVLYRMBODFJJT-RELWKKBWSA-N
XLogP4.11
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide
CID 87048275
(E)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(2-fluorophenyl)-N-phenylprop-2-enamide
CID 87048180
(2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
CID 87048280
N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
CID 91969910
2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-(5-methylfuran-2-yl)-N-phenylprop-2-enamide
CID 91969849
N-(4-ethylphenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 44999577
2-oxo-2-(4-phenylpiperazin-1-yl)-N-(4-propan-2-yloxyphenyl)acetamide
CID 108985742
N-(2-hydroxyphenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 108514381
4-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]piperazine-1-carbaldehyde
CID 108530923
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
2-oxo-2-(4-phenylpiperazin-1-yl)acetate
CID 2051799
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide (CID 87048288) is (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide is O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide?
The InChIKey is MKVLYRMBODFJJT-RELWKKBWSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-23-19(8-7-13-27-23)18-22(24(31)28-20-9-3-1-4-10-20)25(32)30-16-14-29(15-17-30)21-11-5-2-6-12-21/h1-13,18H,14-17H2,(H,28,31)/b22-18+.
What are the key properties of (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide?
(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide has a molecular weight of 446.94 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide is sourced from PubChem (CID 87048288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).