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

C22H17Cl2N3O3 — CID 91969910

IUPACN'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
SMILESCOc1ccc(NC(=O)C(=Cc2cccnc2Cl)C(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H17Cl2N3O3/c1-30-16-9-10-19(18(23)13-16)27-22(29)17(12-14-6-5-11-25-20(14)24)21(28)26-15-7-3-2-4-8-15/h2-13H,1H3,(H,26,28)(H,27,29)
InChIKeyRQMSIWSWEICJRO-UHFFFAOYSA-N
MW442.30 g/mol
LogP5.06
Rot. Bonds6

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

N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide (PubChem CID 91969910) has the molecular formula C22H17Cl2N3O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide.

Molecular Properties

Compound NameN'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
PubChem CID91969910
Molecular FormulaC22H17Cl2N3O3
Molecular Weight442.30 g/mol
Exact Mass441.06
IUPAC NameN'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
SMILESCOc1ccc(NC(=O)C(=Cc2cccnc2Cl)C(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C22H17Cl2N3O3/c1-30-16-9-10-19(18(23)13-16)27-22(29)17(12-14-6-5-11-25-20(14)24)21(28)26-15-7-3-2-4-8-15/h2-13H,1H3,(H,26,28)(H,27,29)
InChIKeyRQMSIWSWEICJRO-UHFFFAOYSA-N
XLogP5.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.30
LogP ≤ 55.06
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

2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide
CID 91969864
2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide
CID 87048269
(2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
CID 87048280
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'-(2-chlorophenyl)-N-(3-methoxyphenyl)oxamide
CID 45000733
2-[(2,5-dimethoxyphenyl)methylidene]-N,N'-bis(2-methoxyphenyl)propanediamide
CID 2436196
N-(2-chloro-4-methoxyphenyl)benzo[f]quinoline-5-carboxamide
CID 71883734
(E)-3-(2-chlorophenyl)-N-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1334364
(2-chloro-4-methoxyphenyl)carbamothioic S-acid
CID 115169707
N-(2-chloro-4-methoxyphenyl)-2-(N-methylanilino)acetamide
CID 86860335
N-(2-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2912906

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide?
The IUPAC name of N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide (CID 91969910) is N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide.
What is the SMILES notation for N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide?
The canonical SMILES for N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide is COc1ccc(NC(=O)C(=Cc2cccnc2Cl)C(=O)Nc2ccccc2)c(Cl)c1.
What is the InChIKey of N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide?
The InChIKey is RQMSIWSWEICJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3/c1-30-16-9-10-19(18(23)13-16)27-22(29)17(12-14-6-5-11-25-20(14)24)21(28)26-15-7-3-2-4-8-15/h2-13H,1H3,(H,26,28)(H,27,29).
What are the key properties of N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide?
N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide has a molecular weight of 442.30 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide is sourced from PubChem (CID 91969910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).