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

C18H17Cl3N6O2 — CID 10204578

IUPAC4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
SMILESCOc1ncccc1N/C(=N/C(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl)NC#N
InChIInChI=1S/C18H17Cl3N6O2/c1-18(20,21)16(26-14(28)11-5-7-12(19)8-6-11)27-17(24-10-22)25-13-4-3-9-23-15(13)29-2/h3-9,16H,1-2H3,(H,26,28)(H2,24,25,27)
InChIKeyPCYQNSRPJFTODK-UHFFFAOYSA-N
MW455.73 g/mol
LogP3.53
Rot. Bonds6

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

4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide (PubChem CID 10204578) has the molecular formula C18H17Cl3N6O2 and a molecular weight of 455.73 g/mol. Its IUPAC name is 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
PubChem CID10204578
Molecular FormulaC18H17Cl3N6O2
Molecular Weight455.73 g/mol
Exact Mass454.05
IUPAC Name4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
SMILESCOc1ncccc1N/C(=N/C(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl)NC#N
InChIInChI=1S/C18H17Cl3N6O2/c1-18(20,21)16(26-14(28)11-5-7-12(19)8-6-11)27-17(24-10-22)25-13-4-3-9-23-15(13)29-2/h3-9,16H,1-2H3,(H,26,28)(H2,24,25,27)
InChIKeyPCYQNSRPJFTODK-UHFFFAOYSA-N
XLogP3.53
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.73
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?
The IUPAC name of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide (CID 10204578) is 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?
The canonical SMILES for 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide is COc1ncccc1N/C(=N/C(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl)NC#N.
What is the InChIKey of 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?
The InChIKey is PCYQNSRPJFTODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N6O2/c1-18(20,21)16(26-14(28)11-5-7-12(19)8-6-11)27-17(24-10-22)25-13-4-3-9-23-15(13)29-2/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)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?
4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide has a molecular weight of 455.73 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide is sourced from PubChem (CID 10204578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).