2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide

C22H18ClN3O2 — CID 91969858

IUPAC2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide
SMILESCc1ccc(NC(=O)C(=Cc2cccnc2Cl)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18ClN3O2/c1-15-9-11-18(12-10-15)26-22(28)19(14-16-6-5-13-24-20(16)23)21(27)25-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,27)(H,26,28)
InChIKeyROXDJEZKBLIOIU-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.70
Rot. Bonds5

About 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide

2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide (PubChem CID 91969858) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide
PubChem CID91969858
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide
SMILESCc1ccc(NC(=O)C(=Cc2cccnc2Cl)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H18ClN3O2/c1-15-9-11-18(12-10-15)26-22(28)19(14-16-6-5-13-24-20(16)23)21(27)25-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,27)(H,26,28)
InChIKeyROXDJEZKBLIOIU-UHFFFAOYSA-N
XLogP4.70
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide (CID 91969858) is 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide is Cc1ccc(NC(=O)C(=Cc2cccnc2Cl)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide?
The InChIKey is ROXDJEZKBLIOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-15-9-11-18(12-10-15)26-22(28)19(14-16-6-5-13-24-20(16)23)21(27)25-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,27)(H,26,28).
What are the key properties of 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide?
2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide has a molecular weight of 391.86 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-methylphenyl)-N-phenylpropanediamide is sourced from PubChem (CID 91969858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).