N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide

C17H15Cl3N6O — CID 74111202

IUPACN-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
SMILESCC(Cl)(Cl)C(N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1ccccc1
InChIInChI=1S/C17H15Cl3N6O/c1-17(19,20)15(25-14(27)11-5-3-2-4-6-11)26-16(23-10-21)24-12-7-8-13(18)22-9-12/h2-9,15H,1H3,(H,25,27)(H2,23,24,26)
InChIKeyMTWGZXODJPNVJH-UHFFFAOYSA-N
MW425.71 g/mol
LogP3.52
Rot. Bonds5

About N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide

N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide (PubChem CID 74111202) has the molecular formula C17H15Cl3N6O and a molecular weight of 425.71 g/mol. Its IUPAC name is N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
PubChem CID74111202
Molecular FormulaC17H15Cl3N6O
Molecular Weight425.71 g/mol
Exact Mass424.04
IUPAC NameN-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
SMILESCC(Cl)(Cl)C(N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1ccccc1
InChIInChI=1S/C17H15Cl3N6O/c1-17(19,20)15(25-14(27)11-5-3-2-4-6-11)26-16(23-10-21)24-12-7-8-13(18)22-9-12/h2-9,15H,1H3,(H,25,27)(H2,23,24,26)
InChIKeyMTWGZXODJPNVJH-UHFFFAOYSA-N
XLogP3.52
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide?
The IUPAC name of N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide (CID 74111202) is N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide.
What is the SMILES notation for N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide?
The canonical SMILES for N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide is CC(Cl)(Cl)C(N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide?
The InChIKey is MTWGZXODJPNVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N6O/c1-17(19,20)15(25-14(27)11-5-3-2-4-6-11)26-16(23-10-21)24-12-7-8-13(18)22-9-12/h2-9,15H,1H3,(H,25,27)(H2,23,24,26).
What are the key properties of N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide?
N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide has a molecular weight of 425.71 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dichloro-1-[[[(6-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide is sourced from PubChem (CID 74111202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).