2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid

C16H20N4O3 — CID 134704013

IUPAC2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCCNC(=O)C1CCN(c2nc3cc(C(=O)O)ccc3n2C)C1
InChIInChI=1S/C16H20N4O3/c1-3-17-14(21)11-6-7-20(9-11)16-18-12-8-10(15(22)23)4-5-13(12)19(16)2/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyCLCDQPAYNNVICM-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.23
Rot. Bonds4

About 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid

2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 134704013) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID134704013
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
SMILESCCNC(=O)C1CCN(c2nc3cc(C(=O)O)ccc3n2C)C1
InChIInChI=1S/C16H20N4O3/c1-3-17-14(21)11-6-7-20(9-11)16-18-12-8-10(15(22)23)4-5-13(12)19(16)2/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyCLCDQPAYNNVICM-UHFFFAOYSA-N
XLogP1.23
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 72939524
2-[(3S,4S)-3-carboxy-4-hydroxy-3-propylpiperidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid
CID 135090319
N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 72900046
1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
CID 134705630
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1-propylimidazol-2-yl)methyl]benzimidazole-5-carboxamide
CID 72906682
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide
CID 72940357
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxamide
CID 72892162
3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid
CID 72911503
N-ethyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 72839994
2-cyclopropyl-1-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 43566686
1-(6-fluoro-1-methylbenzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 122048394
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide
CID 134080884

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid (CID 134704013) is 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid is CCNC(=O)C1CCN(c2nc3cc(C(=O)O)ccc3n2C)C1.
What is the InChIKey of 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is CLCDQPAYNNVICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-17-14(21)11-6-7-20(9-11)16-18-12-8-10(15(22)23)4-5-13(12)19(16)2/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid?
2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylcarbamoyl)pyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 134704013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).