N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide

C24H21N3O3 — CID 3655847

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide
SMILESCc1cccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)c1
InChIInChI=1S/C24H21N3O3/c1-15-4-3-5-19(10-15)27-16(2)26-20-12-18(7-8-21(20)27)24(28)25-13-17-6-9-22-23(11-17)30-14-29-22/h3-12H,13-14H2,1-2H3,(H,25,28)
InChIKeyIEQNKZLJAIWHNY-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.30
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide (PubChem CID 3655847) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide
PubChem CID3655847
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide
SMILESCc1cccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)c1
InChIInChI=1S/C24H21N3O3/c1-15-4-3-5-19(10-15)27-16(2)26-20-12-18(7-8-21(20)27)24(28)25-13-17-6-9-22-23(11-17)30-14-29-22/h3-12H,13-14H2,1-2H3,(H,25,28)
InChIKeyIEQNKZLJAIWHNY-UHFFFAOYSA-N
XLogP4.30
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide (CID 3655847) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide is Cc1cccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide?
The InChIKey is IEQNKZLJAIWHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-15-4-3-5-19(10-15)27-16(2)26-20-12-18(7-8-21(20)27)24(28)25-13-17-6-9-22-23(11-17)30-14-29-22/h3-12H,13-14H2,1-2H3,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 3655847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).