1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine

C18H25N3O — CID 123852529

IUPAC1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine
SMILESCC=C/N=C(C(=N/C)/c1ccccc1)\N1CCCC1COC
InChIInChI=1S/C18H25N3O/c1-4-12-20-18(21-13-8-11-16(21)14-22-3)17(19-2)15-9-6-5-7-10-15/h4-7,9-10,12,16H,8,11,13-14H2,1-3H3/b12-4?,19-17+,20-18-
InChIKeyKZKHUHSEIZVMMN-YTFWGANYSA-N
MW299.42 g/mol
LogP3.15
Rot. Bonds5

About 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine

1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine (PubChem CID 123852529) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine.

Molecular Properties

Compound Name1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine
PubChem CID123852529
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine
SMILESCC=C/N=C(C(=N/C)/c1ccccc1)\N1CCCC1COC
InChIInChI=1S/C18H25N3O/c1-4-12-20-18(21-13-8-11-16(21)14-22-3)17(19-2)15-9-6-5-7-10-15/h4-7,9-10,12,16H,8,11,13-14H2,1-3H3/b12-4?,19-17+,20-18-
InChIKeyKZKHUHSEIZVMMN-YTFWGANYSA-N
XLogP3.15
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine?
The IUPAC name of 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine (CID 123852529) is 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine.
What is the SMILES notation for 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine?
The canonical SMILES for 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine is CC=C/N=C(C(=N/C)/c1ccccc1)\N1CCCC1COC.
What is the InChIKey of 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine?
The InChIKey is KZKHUHSEIZVMMN-YTFWGANYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-4-12-20-18(21-13-8-11-16(21)14-22-3)17(19-2)15-9-6-5-7-10-15/h4-7,9-10,12,16H,8,11,13-14H2,1-3H3/b12-4?,19-17+,20-18-.
What are the key properties of 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine?
1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine has a molecular weight of 299.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethyl)pyrrolidin-1-yl]-N'-methyl-2-phenyl-N-prop-1-enylethane-1,2-diimine is sourced from PubChem (CID 123852529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).