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

C25H23N3O4 — CID 4103680

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1
InChIInChI=1S/C25H23N3O4/c1-3-30-20-8-6-19(7-9-20)28-16(2)27-21-13-18(5-10-22(21)28)25(29)26-14-17-4-11-23-24(12-17)32-15-31-23/h4-13H,3,14-15H2,1-2H3,(H,26,29)
InChIKeyMZNRQKQNKSPZGC-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.39
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide (PubChem CID 4103680) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide
PubChem CID4103680
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1
InChIInChI=1S/C25H23N3O4/c1-3-30-20-8-6-19(7-9-20)28-16(2)27-21-13-18(5-10-22(21)28)25(29)26-14-17-4-11-23-24(12-17)32-15-31-23/h4-13H,3,14-15H2,1-2H3,(H,26,29)
InChIKeyMZNRQKQNKSPZGC-UHFFFAOYSA-N
XLogP4.39
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.39
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-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide (CID 4103680) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide is CCOc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
The InChIKey is MZNRQKQNKSPZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-3-30-20-8-6-19(7-9-20)28-16(2)27-21-13-18(5-10-22(21)28)25(29)26-14-17-4-11-23-24(12-17)32-15-31-23/h4-13H,3,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 4.39, 6 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-ethoxyphenyl)-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 4103680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).