4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide

C18H17Cl3N6O — CID 23729615

IUPAC4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
SMILESCc1cncc(N/C(=N/C(NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)NC#N)c1
InChIInChI=1S/C18H17Cl3N6O/c1-11-7-14(9-23-8-11)25-17(24-10-22)27-16(18(2,20)21)26-15(28)12-3-5-13(19)6-4-12/h3-9,16H,1-2H3,(H,26,28)(H2,24,25,27)
InChIKeyZVUCFQREWXMLCC-UHFFFAOYSA-N
MW439.73 g/mol
LogP3.83
Rot. Bonds5

About 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide

4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide (PubChem CID 23729615) has the molecular formula C18H17Cl3N6O and a molecular weight of 439.73 g/mol. Its IUPAC name is 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
PubChem CID23729615
Molecular FormulaC18H17Cl3N6O
Molecular Weight439.73 g/mol
Exact Mass438.05
IUPAC Name4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
SMILESCc1cncc(N/C(=N/C(NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)NC#N)c1
InChIInChI=1S/C18H17Cl3N6O/c1-11-7-14(9-23-8-11)25-17(24-10-22)27-16(18(2,20)21)26-15(28)12-3-5-13(19)6-4-12/h3-9,16H,1-2H3,(H,26,28)(H2,24,25,27)
InChIKeyZVUCFQREWXMLCC-UHFFFAOYSA-N
XLogP3.83
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.73
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?
The IUPAC name of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide (CID 23729615) is 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide is Cc1cncc(N/C(=N/C(NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)NC#N)c1.
What is the InChIKey of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?
The InChIKey is ZVUCFQREWXMLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N6O/c1-11-7-14(9-23-8-11)25-17(24-10-22)27-16(18(2,20)21)26-15(28)12-3-5-13(19)6-4-12/h3-9,16H,1-2H3,(H,26,28)(H2,24,25,27).
What are the key properties of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?
4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide has a molecular weight of 439.73 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(5-methyl-3-pyridinyl)amino]methylidene]amino]propyl]benzamide is sourced from PubChem (CID 23729615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).