4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine

C17H18ClN3O — CID 144721535

IUPAC4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine
SMILES[H]/N=C/n1cc(C2CC2)c(COc2ccc(C)c(Cl)c2)c/c1=N\[H]
InChIInChI=1S/C17H18ClN3O/c1-11-2-5-14(7-16(11)18)22-9-13-6-17(20)21(10-19)8-15(13)12-3-4-12/h2,5-8,10,12,19-20H,3-4,9H2,1H3/b19-10+,20-17+
InChIKeyLBEZYPAOBWROLC-HPCQOMFASA-N
MW315.80 g/mol
LogP3.84
Rot. Bonds5

About 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine

4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine (PubChem CID 144721535) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine.

Molecular Properties

Compound Name4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine
PubChem CID144721535
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine
SMILES[H]/N=C/n1cc(C2CC2)c(COc2ccc(C)c(Cl)c2)c/c1=N\[H]
InChIInChI=1S/C17H18ClN3O/c1-11-2-5-14(7-16(11)18)22-9-13-6-17(20)21(10-19)8-15(13)12-3-4-12/h2,5-8,10,12,19-20H,3-4,9H2,1H3/b19-10+,20-17+
InChIKeyLBEZYPAOBWROLC-HPCQOMFASA-N
XLogP3.84
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine?
The IUPAC name of 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine (CID 144721535) is 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine.
What is the SMILES notation for 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine?
The canonical SMILES for 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine is [H]/N=C/n1cc(C2CC2)c(COc2ccc(C)c(Cl)c2)c/c1=N\[H].
What is the InChIKey of 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine?
The InChIKey is LBEZYPAOBWROLC-HPCQOMFASA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-11-2-5-14(7-16(11)18)22-9-13-6-17(20)21(10-19)8-15(13)12-3-4-12/h2,5-8,10,12,19-20H,3-4,9H2,1H3/b19-10+,20-17+.
What are the key properties of 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine?
4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine has a molecular weight of 315.80 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methylphenoxy)methyl]-5-cyclopropyl-1-methanimidoylpyridin-2-imine is sourced from PubChem (CID 144721535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).