6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid

C18H18N4O3 — CID 118760076

IUPAC6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2cc(NC(C)=O)cc(C(=O)O)c2n1Cc1cccnc1
InChIInChI=1S/C18H18N4O3/c1-3-16-21-15-8-13(20-11(2)23)7-14(18(24)25)17(15)22(16)10-12-5-4-6-19-9-12/h4-9H,3,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyDXVVCYVQPRXVAN-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.70
Rot. Bonds5

About 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid

6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid (PubChem CID 118760076) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid
PubChem CID118760076
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2cc(NC(C)=O)cc(C(=O)O)c2n1Cc1cccnc1
InChIInChI=1S/C18H18N4O3/c1-3-16-21-15-8-13(20-11(2)23)7-14(18(24)25)17(15)22(16)10-12-5-4-6-19-9-12/h4-9H,3,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyDXVVCYVQPRXVAN-UHFFFAOYSA-N
XLogP2.70
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid (CID 118760076) is 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid is CCc1nc2cc(NC(C)=O)cc(C(=O)O)c2n1Cc1cccnc1.
What is the InChIKey of 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid?
The InChIKey is DXVVCYVQPRXVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-3-16-21-15-8-13(20-11(2)23)7-14(18(24)25)17(15)22(16)10-12-5-4-6-19-9-12/h4-9H,3,10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid?
6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid has a molecular weight of 338.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 118760076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).