N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C19H17N3O4 — CID 71801279

IUPACN-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2cnc(CNC(=O)c3ccc4c(c3)OCO4)[nH]2)cc1
InChIInChI=1S/C19H17N3O4/c1-24-14-5-2-12(3-6-14)15-9-20-18(22-15)10-21-19(23)13-4-7-16-17(8-13)26-11-25-16/h2-9H,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeySMIZUEULOPMPHK-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.74
Rot. Bonds5

About N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71801279) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID71801279
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2cnc(CNC(=O)c3ccc4c(c3)OCO4)[nH]2)cc1
InChIInChI=1S/C19H17N3O4/c1-24-14-5-2-12(3-6-14)15-9-20-18(22-15)10-21-19(23)13-4-7-16-17(8-13)26-11-25-16/h2-9H,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeySMIZUEULOPMPHK-UHFFFAOYSA-N
XLogP2.74
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 71801279) is N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2cnc(CNC(=O)c3ccc4c(c3)OCO4)[nH]2)cc1.
What is the InChIKey of N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SMIZUEULOPMPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-24-14-5-2-12(3-6-14)15-9-20-18(22-15)10-21-19(23)13-4-7-16-17(8-13)26-11-25-16/h2-9H,10-11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71801279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).