N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide

C24H25N5O4 — CID 167946058

IUPACN-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide
SMILESC=CCOc1ccccc1CN(C(=O)CN1CCCc2n[nH]nc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N5O4/c1-2-12-31-20-8-4-3-6-17(20)14-29(18-9-10-21-22(13-18)33-16-32-21)23(30)15-28-11-5-7-19-24(28)26-27-25-19/h2-4,6,8-10,13H,1,5,7,11-12,14-16H2,(H,25,26,27)
InChIKeyUUYLGBNUZKZBIY-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.08
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide

N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide (PubChem CID 167946058) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide
PubChem CID167946058
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide
SMILESC=CCOc1ccccc1CN(C(=O)CN1CCCc2n[nH]nc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N5O4/c1-2-12-31-20-8-4-3-6-17(20)14-29(18-9-10-21-22(13-18)33-16-32-21)23(30)15-28-11-5-7-19-24(28)26-27-25-19/h2-4,6,8-10,13H,1,5,7,11-12,14-16H2,(H,25,26,27)
InChIKeyUUYLGBNUZKZBIY-UHFFFAOYSA-N
XLogP3.08
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.08
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 N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide (CID 167946058) is N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide is C=CCOc1ccccc1CN(C(=O)CN1CCCc2n[nH]nc21)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide?
The InChIKey is UUYLGBNUZKZBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-2-12-31-20-8-4-3-6-17(20)14-29(18-9-10-21-22(13-18)33-16-32-21)23(30)15-28-11-5-7-19-24(28)26-27-25-19/h2-4,6,8-10,13H,1,5,7,11-12,14-16H2,(H,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide has a molecular weight of 447.50 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]-2-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)acetamide is sourced from PubChem (CID 167946058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).