N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide

C15H12ClFN4O2 — CID 3759115

IUPACN-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide
SMILESCOc1ccnc(/N=C/NOCc2ccc(F)cc2Cl)c1C#N
InChIInChI=1S/C15H12ClFN4O2/c1-22-14-4-5-19-15(12(14)7-18)20-9-21-23-8-10-2-3-11(17)6-13(10)16/h2-6,9H,8H2,1H3,(H,19,20,21)
InChIKeyYTURUSGWFMBDPX-UHFFFAOYSA-N
MW334.74 g/mol
LogP3.14
Rot. Bonds6

About N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide

N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide (PubChem CID 3759115) has the molecular formula C15H12ClFN4O2 and a molecular weight of 334.74 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide
PubChem CID3759115
Molecular FormulaC15H12ClFN4O2
Molecular Weight334.74 g/mol
Exact Mass334.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide
SMILESCOc1ccnc(/N=C/NOCc2ccc(F)cc2Cl)c1C#N
InChIInChI=1S/C15H12ClFN4O2/c1-22-14-4-5-19-15(12(14)7-18)20-9-21-23-8-10-2-3-11(17)6-13(10)16/h2-6,9H,8H2,1H3,(H,19,20,21)
InChIKeyYTURUSGWFMBDPX-UHFFFAOYSA-N
XLogP3.14
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide (CID 3759115) is N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide is COc1ccnc(/N=C/NOCc2ccc(F)cc2Cl)c1C#N.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide?
The InChIKey is YTURUSGWFMBDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2/c1-22-14-4-5-19-15(12(14)7-18)20-9-21-23-8-10-2-3-11(17)6-13(10)16/h2-6,9H,8H2,1H3,(H,19,20,21).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide?
N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide has a molecular weight of 334.74 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methoxy]-N'-(3-cyano-4-methoxy-2-pyridinyl)methanimidamide is sourced from PubChem (CID 3759115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).