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

C21H15ClIN3O2 — CID 87048275

IUPAC(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide
SMILESO=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C21H15ClIN3O2/c22-19-14(5-4-12-24-19)13-18(20(27)25-16-6-2-1-3-7-16)21(28)26-17-10-8-15(23)9-11-17/h1-13H,(H,25,27)(H,26,28)/b18-13+
InChIKeyXGZWNPYZALPWBW-QGOAFFKASA-N
MW503.73 g/mol
LogP5.00
Rot. Bonds5

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

(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide (PubChem CID 87048275) has the molecular formula C21H15ClIN3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide.

Molecular Properties

Compound Name(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide
PubChem CID87048275
Molecular FormulaC21H15ClIN3O2
Molecular Weight503.73 g/mol
Exact Mass502.99
IUPAC Name(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide
SMILESO=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C21H15ClIN3O2/c22-19-14(5-4-12-24-19)13-18(20(27)25-16-6-2-1-3-7-16)21(28)26-17-10-8-15(23)9-11-17/h1-13H,(H,25,27)(H,26,28)/b18-13+
InChIKeyXGZWNPYZALPWBW-QGOAFFKASA-N
XLogP5.00
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 55.00
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': 'iodine', '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

2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide
CID 87048269
2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide
CID 91969864
(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide
CID 87048288
(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-[(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
N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1108518
3-(2-chloro-3-pyridinyl)-2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)prop-2-enamide
CID 118571056
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-pyridin-2-ylbutanamide
CID 8022996
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide?
The IUPAC name of (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide (CID 87048275) is (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide.
What is the SMILES notation for (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide?
The canonical SMILES for (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide is O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide?
The InChIKey is XGZWNPYZALPWBW-QGOAFFKASA-N. The full InChI is InChI=1S/C21H15ClIN3O2/c22-19-14(5-4-12-24-19)13-18(20(27)25-16-6-2-1-3-7-16)21(28)26-17-10-8-15(23)9-11-17/h1-13H,(H,25,27)(H,26,28)/b18-13+.
What are the key properties of (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide?
(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide has a molecular weight of 503.73 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide is sourced from PubChem (CID 87048275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).