N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide

C15H17ClFN3 — CID 139453774

IUPACN'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide
SMILESC=C/C=C/N=C/N(C)CNC(=C)c1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFN3/c1-4-5-9-18-10-20(3)11-19-12(2)15-13(16)7-6-8-14(15)17/h4-10,19H,1-2,11H2,3H3/b9-5+,18-10+
InChIKeyGGNQGJZMHQQZMC-WGTLRPCDSA-N
MW293.77 g/mol
LogP3.66
Rot. Bonds7

About N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide

N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide (PubChem CID 139453774) has the molecular formula C15H17ClFN3 and a molecular weight of 293.77 g/mol. Its IUPAC name is N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide
PubChem CID139453774
Molecular FormulaC15H17ClFN3
Molecular Weight293.77 g/mol
Exact Mass293.11
IUPAC NameN'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide
SMILESC=C/C=C/N=C/N(C)CNC(=C)c1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFN3/c1-4-5-9-18-10-20(3)11-19-12(2)15-13(16)7-6-8-14(15)17/h4-10,19H,1-2,11H2,3H3/b9-5+,18-10+
InChIKeyGGNQGJZMHQQZMC-WGTLRPCDSA-N
XLogP3.66
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide?
The IUPAC name of N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide (CID 139453774) is N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide.
What is the SMILES notation for N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide?
The canonical SMILES for N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide is C=C/C=C/N=C/N(C)CNC(=C)c1c(F)cccc1Cl.
What is the InChIKey of N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide?
The InChIKey is GGNQGJZMHQQZMC-WGTLRPCDSA-N. The full InChI is InChI=1S/C15H17ClFN3/c1-4-5-9-18-10-20(3)11-19-12(2)15-13(16)7-6-8-14(15)17/h4-10,19H,1-2,11H2,3H3/b9-5+,18-10+.
What are the key properties of N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide?
N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide has a molecular weight of 293.77 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-buta-1,3-dienyl]-N-[[1-(2-chloro-6-fluorophenyl)ethenylamino]methyl]-N-methylmethanimidamide is sourced from PubChem (CID 139453774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).