methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate

C20H20N2O4 — CID 54775646

IUPACmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate
SMILESCCCc1nc2cc(C(=O)OC)ccc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O4/c1-3-4-19-21-15-11-13(20(23)24-2)5-7-16(15)22(19)14-6-8-17-18(12-14)26-10-9-25-17/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyAIFWLSOUWJAUME-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.54
Rot. Bonds4

About methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate

methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate (PubChem CID 54775646) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate
PubChem CID54775646
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate
SMILESCCCc1nc2cc(C(=O)OC)ccc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O4/c1-3-4-19-21-15-11-13(20(23)24-2)5-7-16(15)22(19)14-6-8-17-18(12-14)26-10-9-25-17/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyAIFWLSOUWJAUME-UHFFFAOYSA-N
XLogP3.54
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Substituted 1-Phenylbenzimidazole 42
CID 5328532
5-Substituted 1-Phenylbenzimidazole 44
CID 5328534
Ketone, 1-(2-(diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-benzimidazolyl methyl
CID 25957
(4-Methylphenyl)-(2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methanone
CID 5219869
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552744
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
1-(3-methoxyphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 4516609
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
1-Cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
2-(8-ethoxy-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid
CID 16033639
2-(8-hydroxy-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylic acid
CID 16033641
3-[[6-[(5,6-Dimethyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908814

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate (CID 54775646) is methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate is CCCc1nc2cc(C(=O)OC)ccc2n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate?
The InChIKey is AIFWLSOUWJAUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-4-19-21-15-11-13(20(23)24-2)5-7-16(15)22(19)14-6-8-17-18(12-14)26-10-9-25-17/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate?
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylbenzimidazole-5-carboxylate is sourced from PubChem (CID 54775646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).