N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide

C19H22ClFN2O — CID 68589332

IUPACN'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide
SMILESCCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C19H22ClFN2O/c1-5-8-23(4)12-22-18-9-14(3)19(10-13(18)2)24-15-6-7-16(20)17(21)11-15/h6-7,9-12H,5,8H2,1-4H3/b22-12+
InChIKeyPALCOILHTAEJMX-WSDLNYQXSA-N
MW348.85 g/mol
LogP5.89
Rot. Bonds6

About N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide

N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide (PubChem CID 68589332) has the molecular formula C19H22ClFN2O and a molecular weight of 348.85 g/mol. Its IUPAC name is N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide
PubChem CID68589332
Molecular FormulaC19H22ClFN2O
Molecular Weight348.85 g/mol
Exact Mass348.14
IUPAC NameN'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide
SMILESCCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(F)c2)cc1C
InChIInChI=1S/C19H22ClFN2O/c1-5-8-23(4)12-22-18-9-14(3)19(10-13(18)2)24-15-6-7-16(20)17(21)11-15/h6-7,9-12H,5,8H2,1-4H3/b22-12+
InChIKeyPALCOILHTAEJMX-WSDLNYQXSA-N
XLogP5.89
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.85
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide?
The IUPAC name of N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide (CID 68589332) is N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide.
What is the SMILES notation for N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide?
The canonical SMILES for N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide is CCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(F)c2)cc1C.
What is the InChIKey of N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide?
The InChIKey is PALCOILHTAEJMX-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H22ClFN2O/c1-5-8-23(4)12-22-18-9-14(3)19(10-13(18)2)24-15-6-7-16(20)17(21)11-15/h6-7,9-12H,5,8H2,1-4H3/b22-12+.
What are the key properties of N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide?
N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide has a molecular weight of 348.85 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chloro-3-fluorophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide is sourced from PubChem (CID 68589332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).