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

C22H18ClN3O3 — CID 91969864

IUPAC2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide
SMILESCOc1cccc(NC(=O)C(=Cc2cccnc2Cl)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H18ClN3O3/c1-29-18-11-5-10-17(14-18)26-22(28)19(13-15-7-6-12-24-20(15)23)21(27)25-16-8-3-2-4-9-16/h2-14H,1H3,(H,25,27)(H,26,28)
InChIKeyMGWDLPMOSMHVSS-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.40
Rot. Bonds6

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

2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide (PubChem CID 91969864) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide
PubChem CID91969864
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide
SMILESCOc1cccc(NC(=O)C(=Cc2cccnc2Cl)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H18ClN3O3/c1-29-18-11-5-10-17(14-18)26-22(28)19(13-15-7-6-12-24-20(15)23)21(27)25-16-8-3-2-4-9-16/h2-14H,1H3,(H,25,27)(H,26,28)
InChIKeyMGWDLPMOSMHVSS-UHFFFAOYSA-N
XLogP4.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.40
H-Bond Donors ≤ 52
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

N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
CID 91969910
2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide
CID 87048269
(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-N'-(4-iodophenyl)-N-phenylpropanediamide
CID 87048275
2-[(2,4-dimethoxyphenyl)methylidene]-N,N'-diphenylpropanediamide
CID 9446851
(E)-3-(2-chloro-3-pyridinyl)-N-phenyl-2-(4-phenylpiperazine-1-carbonyl)prop-2-enamide
CID 87048288
N'-(3-methoxyphenyl)-N-(4-phenoxyphenyl)oxamide
CID 44999403
6-N-(3-methoxyphenyl)-2-N-phenylpyridine-2,6-dicarboxamide
CID 109099989
(E)-3-(3-methoxyphenyl)-2-phenyl-N-pyridin-4-ylprop-2-enamide
CID 39953949
N'-(2-chlorophenyl)-N-(3-methoxyphenyl)oxamide
CID 45000733
1-(3-methoxyphenyl)-3-pyrimidin-2-ylurea
CID 108869136
1-(2-chloro-4-pyridinyl)-3-(3-methoxyphenyl)urea
CID 86001834
4-(3-methoxyanilino)-N-phenylpyridine-2-carboxamide
CID 109218773

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide (CID 91969864) is 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide is COc1cccc(NC(=O)C(=Cc2cccnc2Cl)C(=O)Nc2ccccc2)c1.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide?
The InChIKey is MGWDLPMOSMHVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-29-18-11-5-10-17(14-18)26-22(28)19(13-15-7-6-12-24-20(15)23)21(27)25-16-8-3-2-4-9-16/h2-14H,1H3,(H,25,27)(H,26,28).
What are the key properties of 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide?
2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide has a molecular weight of 407.86 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide is sourced from PubChem (CID 91969864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).