1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine

C21H30N4O3 — CID 131935155

IUPAC1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESC=CCOc1c(CC=C)cc(CNCc2nncn2CCOC)cc1OCC
InChIInChI=1S/C21H30N4O3/c1-5-8-18-12-17(13-19(27-7-3)21(18)28-10-6-2)14-22-15-20-24-23-16-25(20)9-11-26-4/h5-6,12-13,16,22H,1-2,7-11,14-15H2,3-4H3
InChIKeyIJBDDQZVDKGXRM-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.91
Rot. Bonds14

About 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine

1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 131935155) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID131935155
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESC=CCOc1c(CC=C)cc(CNCc2nncn2CCOC)cc1OCC
InChIInChI=1S/C21H30N4O3/c1-5-8-18-12-17(13-19(27-7-3)21(18)28-10-6-2)14-22-15-20-24-23-16-25(20)9-11-26-4/h5-6,12-13,16,22H,1-2,7-11,14-15H2,3-4H3
InChIKeyIJBDDQZVDKGXRM-UHFFFAOYSA-N
XLogP2.91
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine (CID 131935155) is 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine is C=CCOc1c(CC=C)cc(CNCc2nncn2CCOC)cc1OCC.
What is the InChIKey of 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is IJBDDQZVDKGXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-8-18-12-17(13-19(27-7-3)21(18)28-10-6-2)14-22-15-20-24-23-16-25(20)9-11-26-4/h5-6,12-13,16,22H,1-2,7-11,14-15H2,3-4H3.
What are the key properties of 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 386.50 g/mol, XLogP of 2.91, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 131935155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).