[1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane

C23H33N5O4 — CID 144552336

IUPAC[1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane
SMILESC=C(C)/N=C/C(Cn1cc(COC(=O)COc2ccc(O)cc2C)nn1)=C(\C)N.CCC
InChIInChI=1S/C20H25N5O4.C3H8/c1-13(2)22-8-16(15(4)21)9-25-10-17(23-24-25)11-29-20(27)12-28-19-6-5-18(26)7-14(19)3;1-3-2/h5-8,10,26H,1,9,11-12,21H2,2-4H3;3H2,1-2H3/b16-15-,22-8+;
InChIKeyOKQLUGMSASLLEO-SHWOXHOPSA-N
MW443.55 g/mol
LogP3.67
Rot. Bonds9

About [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane

[1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane (PubChem CID 144552336) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane.

Molecular Properties

Compound Name[1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane
PubChem CID144552336
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name[1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane
SMILESC=C(C)/N=C/C(Cn1cc(COC(=O)COc2ccc(O)cc2C)nn1)=C(\C)N.CCC
InChIInChI=1S/C20H25N5O4.C3H8/c1-13(2)22-8-16(15(4)21)9-25-10-17(23-24-25)11-29-20(27)12-28-19-6-5-18(26)7-14(19)3;1-3-2/h5-8,10,26H,1,9,11-12,21H2,2-4H3;3H2,1-2H3/b16-15-,22-8+;
InChIKeyOKQLUGMSASLLEO-SHWOXHOPSA-N
XLogP3.67
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxy-2-methylphenoxy)propan-2-one
CID 21300949
ethane;(4E)-4-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylidenehepta-4,6-dien-2-one
CID 144784806
ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate
CID 165402412
(1-methyltriazol-4-yl)methyl 2-(2-aminophenoxy)acetate
CID 107052089
ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
CID 166241840
3-methyl-4-[(2E)-2-methylpenta-2,4-dienoxy]phenol
CID 15532232
ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate
CID 90276808
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
CID 70847799

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane?
The IUPAC name of [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane (CID 144552336) is [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane.
What is the SMILES notation for [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane?
The canonical SMILES for [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane is C=C(C)/N=C/C(Cn1cc(COC(=O)COc2ccc(O)cc2C)nn1)=C(\C)N.CCC.
What is the InChIKey of [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane?
The InChIKey is OKQLUGMSASLLEO-SHWOXHOPSA-N. The full InChI is InChI=1S/C20H25N5O4.C3H8/c1-13(2)22-8-16(15(4)21)9-25-10-17(23-24-25)11-29-20(27)12-28-19-6-5-18(26)7-14(19)3;1-3-2/h5-8,10,26H,1,9,11-12,21H2,2-4H3;3H2,1-2H3/b16-15-,22-8+;.
What are the key properties of [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane?
[1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane has a molecular weight of 443.55 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)but-2-enyl]triazol-4-yl]methyl 2-(4-hydroxy-2-methylphenoxy)acetate;propane is sourced from PubChem (CID 144552336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).