N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C21H15N3O3 — CID 1090038

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15N3O3/c25-21(14-7-10-18-19(11-14)27-12-26-18)22-15-8-5-13(6-9-15)20-23-16-3-1-2-4-17(16)24-20/h1-11H,12H2,(H,22,25)(H,23,24)
InChIKeyWMXWVZCVZYGPAL-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.21
Rot. Bonds3

About N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1090038) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1090038
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15N3O3/c25-21(14-7-10-18-19(11-14)27-12-26-18)22-15-8-5-13(6-9-15)20-23-16-3-1-2-4-17(16)24-20/h1-11H,12H2,(H,22,25)(H,23,24)
InChIKeyWMXWVZCVZYGPAL-UHFFFAOYSA-N
XLogP4.21
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 1090038) is N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WMXWVZCVZYGPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c25-21(14-7-10-18-19(11-14)27-12-26-18)22-15-8-5-13(6-9-15)20-23-16-3-1-2-4-17(16)24-20/h1-11H,12H2,(H,22,25)(H,23,24).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1090038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).