(2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide

C23H20ClN3O2 — CID 135972623

IUPAC(2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide
SMILESCC(=O)C(/C(=N/c1ccccc1)Nc1ccccc1)=C(\O)c1ccc(C)nc1Cl
InChIInChI=1S/C23H20ClN3O2/c1-15-13-14-19(22(24)25-15)21(29)20(16(2)28)23(26-17-9-5-3-6-10-17)27-18-11-7-4-8-12-18/h3-14,29H,1-2H3,(H,26,27)/b21-20+
InChIKeyYIQNNKZZMUUNSU-QZQOTICOSA-N
MW405.89 g/mol
LogP5.74
Rot. Bonds5

About (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide

(2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide (PubChem CID 135972623) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide.

Molecular Properties

Compound Name(2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide
PubChem CID135972623
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name(2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide
SMILESCC(=O)C(/C(=N/c1ccccc1)Nc1ccccc1)=C(\O)c1ccc(C)nc1Cl
InChIInChI=1S/C23H20ClN3O2/c1-15-13-14-19(22(24)25-15)21(29)20(16(2)28)23(26-17-9-5-3-6-10-17)27-18-11-7-4-8-12-18/h3-14,29H,1-2H3,(H,26,27)/b21-20+
InChIKeyYIQNNKZZMUUNSU-QZQOTICOSA-N
XLogP5.74
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide?
The IUPAC name of (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide (CID 135972623) is (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide.
What is the SMILES notation for (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide?
The canonical SMILES for (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide is CC(=O)C(/C(=N/c1ccccc1)Nc1ccccc1)=C(\O)c1ccc(C)nc1Cl.
What is the InChIKey of (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide?
The InChIKey is YIQNNKZZMUUNSU-QZQOTICOSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-15-13-14-19(22(24)25-15)21(29)20(16(2)28)23(26-17-9-5-3-6-10-17)27-18-11-7-4-8-12-18/h3-14,29H,1-2H3,(H,26,27)/b21-20+.
What are the key properties of (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide?
(2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide has a molecular weight of 405.89 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chloro-6-methyl-3-pyridinyl)-hydroxymethylidene]-3-oxo-N,N'-diphenylbutanimidamide is sourced from PubChem (CID 135972623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).