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

C22H17N3O3 — CID 1090030

IUPACN-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O3/c1-13-6-7-14(21-23-16-4-2-3-5-17(16)24-21)10-18(13)25-22(26)15-8-9-19-20(11-15)28-12-27-19/h2-11H,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyZYBSVYRLBBDZQW-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.52
Rot. Bonds3

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

N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1090030) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1090030
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC NameN-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O3/c1-13-6-7-14(21-23-16-4-2-3-5-17(16)24-21)10-18(13)25-22(26)15-8-9-19-20(11-15)28-12-27-19/h2-11H,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyZYBSVYRLBBDZQW-UHFFFAOYSA-N
XLogP4.52
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (CID 1090030) is N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZYBSVYRLBBDZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-13-6-7-14(21-23-16-4-2-3-5-17(16)24-21)10-18(13)25-22(26)15-8-9-19-20(11-15)28-12-27-19/h2-11H,12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1090030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).