2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid

C23H27N3O2 — CID 154798112

IUPAC2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CCCC2(C)Cc2ccccc2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C23H27N3O2/c1-3-26-20-11-10-18(22(27)28)14-19(20)24-21(26)16-25-13-7-12-23(25,2)15-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H,27,28)
InChIKeyIJQHCCSUWXUVMZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.35
Rot. Bonds6

About 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid

2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid (PubChem CID 154798112) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
PubChem CID154798112
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CCCC2(C)Cc2ccccc2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C23H27N3O2/c1-3-26-20-11-10-18(22(27)28)14-19(20)24-21(26)16-25-13-7-12-23(25,2)15-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H,27,28)
InChIKeyIJQHCCSUWXUVMZ-UHFFFAOYSA-N
XLogP4.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-benzylpiperidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 154796933
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
2-ethyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 114101513
1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167791302
1-ethyl-2-[[2-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167828749
2-ethyl-1-(1-methylcyclopentyl)benzimidazole-5-carboxylic acid
CID 64688633
1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2100918
1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045779
1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid
CID 167834835
2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 80723956
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid (CID 154798112) is 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid is CCn1c(CN2CCCC2(C)Cc2ccccc2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is IJQHCCSUWXUVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-26-20-11-10-18(22(27)28)14-19(20)24-21(26)16-25-13-7-12-23(25,2)15-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid?
2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 154798112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).