ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride

C17H18Cl2N4O3 — CID 141002162

IUPACethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride
SMILESCCOC(=O)CN(C(=O)c1ccc2nc[nH]c2c1)c1ccccn1.Cl.Cl
InChIInChI=1S/C17H16N4O3.2ClH/c1-2-24-16(22)10-21(15-5-3-4-8-18-15)17(23)12-6-7-13-14(9-12)20-11-19-13;;/h3-9,11H,2,10H2,1H3,(H,19,20);2*1H
InChIKeyDMPUDMUGZXOFQY-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride

ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride (PubChem CID 141002162) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride
PubChem CID141002162
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Nameethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride
SMILESCCOC(=O)CN(C(=O)c1ccc2nc[nH]c2c1)c1ccccn1.Cl.Cl
InChIInChI=1S/C17H16N4O3.2ClH/c1-2-24-16(22)10-21(15-5-3-4-8-18-15)17(23)12-6-7-13-14(9-12)20-11-19-13;;/h3-9,11H,2,10H2,1H3,(H,19,20);2*1H
InChIKeyDMPUDMUGZXOFQY-UHFFFAOYSA-N
XLogP3.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride?
The IUPAC name of ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride (CID 141002162) is ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride.
What is the SMILES notation for ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride?
The canonical SMILES for ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride is CCOC(=O)CN(C(=O)c1ccc2nc[nH]c2c1)c1ccccn1.Cl.Cl.
What is the InChIKey of ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride?
The InChIKey is DMPUDMUGZXOFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3.2ClH/c1-2-24-16(22)10-21(15-5-3-4-8-18-15)17(23)12-6-7-13-14(9-12)20-11-19-13;;/h3-9,11H,2,10H2,1H3,(H,19,20);2*1H.
What are the key properties of ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride?
ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride has a molecular weight of 397.26 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride is sourced from PubChem (CID 141002162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).