2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide

C21H16ClN3O2 — CID 87048269

IUPAC2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide
SMILESO=C(Nc1ccccc1)C(=Cc1cccnc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C21H16ClN3O2/c22-19-15(8-7-13-23-19)14-18(20(26)24-16-9-3-1-4-10-16)21(27)25-17-11-5-2-6-12-17/h1-14H,(H,24,26)(H,25,27)
InChIKeyUIVLJOMHLHJMSK-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.40
Rot. Bonds5

About 2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide

2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide (PubChem CID 87048269) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide
PubChem CID87048269
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide
SMILESO=C(Nc1ccccc1)C(=Cc1cccnc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C21H16ClN3O2/c22-19-15(8-7-13-23-19)14-18(20(26)24-16-9-3-1-4-10-16)21(27)25-17-11-5-2-6-12-17/h1-14H,(H,24,26)(H,25,27)
InChIKeyUIVLJOMHLHJMSK-UHFFFAOYSA-N
XLogP4.40
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.40
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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Related Compounds

(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide
CID 87048275
2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide
CID 91969864
(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
(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide
CID 87048288
2-[(2-chlorophenyl)methylidene]-N,N'-bis(4-methylphenyl)propanediamide
CID 7970977
4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide
CID 5071854
2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide
CID 51111967
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-pyridin-2-ylbutanamide
CID 8022996
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
2-[(2,4-dimethoxyphenyl)methylidene]-N,N'-diphenylpropanediamide
CID 9446851
2-anilino-N-(2-chloro-3-pyridinyl)acetamide
CID 60661396

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide (CID 87048269) is 2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide is O=C(Nc1ccccc1)C(=Cc1cccnc1Cl)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide?
The InChIKey is UIVLJOMHLHJMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-19-15(8-7-13-23-19)14-18(20(26)24-16-9-3-1-4-10-16)21(27)25-17-11-5-2-6-12-17/h1-14H,(H,24,26)(H,25,27).
What are the key properties of 2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide?
2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide has a molecular weight of 377.83 g/mol, XLogP of 4.40, 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,N'-diphenylpropanediamide is sourced from PubChem (CID 87048269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).