(2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide

C22H17BrClN3O2 — CID 87048280

IUPAC(2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
SMILESCc1ccc(Br)c(NC(=O)/C(=C/c2cccnc2Cl)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H17BrClN3O2/c1-14-9-10-18(23)19(12-14)27-22(29)17(13-15-6-5-11-25-20(15)24)21(28)26-16-7-3-2-4-8-16/h2-13H,1H3,(H,26,28)(H,27,29)/b17-13+
InChIKeyMQHKQAYRGKGHIG-GHRIWEEISA-N
MW470.75 g/mol
LogP5.47
Rot. Bonds5

About (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide

(2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide (PubChem CID 87048280) has the molecular formula C22H17BrClN3O2 and a molecular weight of 470.75 g/mol. Its IUPAC name is (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide.

Molecular Properties

Compound Name(2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
PubChem CID87048280
Molecular FormulaC22H17BrClN3O2
Molecular Weight470.75 g/mol
Exact Mass469.02
IUPAC Name(2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
SMILESCc1ccc(Br)c(NC(=O)/C(=C/c2cccnc2Cl)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H17BrClN3O2/c1-14-9-10-18(23)19(12-14)27-22(29)17(13-15-6-5-11-25-20(15)24)21(28)26-16-7-3-2-4-8-16/h2-13H,1H3,(H,26,28)(H,27,29)/b17-13+
InChIKeyMQHKQAYRGKGHIG-GHRIWEEISA-N
XLogP5.47
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 55.47
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

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
N'-(2-chloro-4-methoxyphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide
CID 91969910
1-(2-bromo-5-methylphenyl)-3-phenylurea
CID 82707314
(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
3-[(2-bromo-5-methylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 104743808
N-(2-bromo-5-methylphenyl)-4-(methylamino)pyridine-2-carboxamide
CID 82759319
N-(2-chloro-3-pyridinyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 108520500
(2-bromo-5-methylphenyl)urea
CID 82707313
N-(2-bromo-5-methylphenyl)-2-methoxypyridine-3-carboxamide
CID 82707201
N-(2-bromo-5-methylphenyl)-2,6-dichlorobenzamide
CID 82756818

Frequently Asked Questions

What is the IUPAC name of (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide?
The IUPAC name of (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide (CID 87048280) is (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide.
What is the SMILES notation for (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide?
The canonical SMILES for (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide is Cc1ccc(Br)c(NC(=O)/C(=C/c2cccnc2Cl)C(=O)Nc2ccccc2)c1.
What is the InChIKey of (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide?
The InChIKey is MQHKQAYRGKGHIG-GHRIWEEISA-N. The full InChI is InChI=1S/C22H17BrClN3O2/c1-14-9-10-18(23)19(12-14)27-22(29)17(13-15-6-5-11-25-20(15)24)21(28)26-16-7-3-2-4-8-16/h2-13H,1H3,(H,26,28)(H,27,29)/b17-13+.
What are the key properties of (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide?
(2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide has a molecular weight of 470.75 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-(2-bromo-5-methylphenyl)-2-[(2-chloro-3-pyridinyl)methylidene]-N-phenylpropanediamide is sourced from PubChem (CID 87048280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).