N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide

C24H21N3O4 — CID 3574477

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1
InChIInChI=1S/C24H21N3O4/c1-15-26-20-12-17(4-9-21(20)27(15)18-5-7-19(29-2)8-6-18)24(28)25-13-16-3-10-22-23(11-16)31-14-30-22/h3-12H,13-14H2,1-2H3,(H,25,28)
InChIKeyPEYQQAGLYLXHNC-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.00
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide (PubChem CID 3574477) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
PubChem CID3574477
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1
InChIInChI=1S/C24H21N3O4/c1-15-26-20-12-17(4-9-21(20)27(15)18-5-7-19(29-2)8-6-18)24(28)25-13-16-3-10-22-23(11-16)31-14-30-22/h3-12H,13-14H2,1-2H3,(H,25,28)
InChIKeyPEYQQAGLYLXHNC-UHFFFAOYSA-N
XLogP4.00
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide (CID 3574477) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide is COc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
The InChIKey is PEYQQAGLYLXHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-15-26-20-12-17(4-9-21(20)27(15)18-5-7-19(29-2)8-6-18)24(28)25-13-16-3-10-22-23(11-16)31-14-30-22/h3-12H,13-14H2,1-2H3,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 3574477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).