ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride

C16H23ClN2O5 — CID 2847331

IUPACethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride
SMILESCCOC(=O)CCn1c(CC(=O)OCC)nc2ccccc21.Cl.O
InChIInChI=1S/C16H20N2O4.ClH.H2O/c1-3-21-15(19)9-10-18-13-8-6-5-7-12(13)17-14(18)11-16(20)22-4-2;;/h5-8H,3-4,9-11H2,1-2H3;1H;1H2
InChIKeyRFPAAYLVHMHELP-UHFFFAOYSA-N
MW358.82 g/mol
LogP1.69
Rot. Bonds7

About ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride

ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride (PubChem CID 2847331) has the molecular formula C16H23ClN2O5 and a molecular weight of 358.82 g/mol. Its IUPAC name is ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride
PubChem CID2847331
Molecular FormulaC16H23ClN2O5
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC Nameethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride
SMILESCCOC(=O)CCn1c(CC(=O)OCC)nc2ccccc21.Cl.O
InChIInChI=1S/C16H20N2O4.ClH.H2O/c1-3-21-15(19)9-10-18-13-8-6-5-7-12(13)17-14(18)11-16(20)22-4-2;;/h5-8H,3-4,9-11H2,1-2H3;1H;1H2
InChIKeyRFPAAYLVHMHELP-UHFFFAOYSA-N
XLogP1.69
TPSA101.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Emedastine
CID 3219
Emedastine Difumarate
CID 5282485
3-(1H-1,3-benzodiazol-1-yl)propanoic acid
CID 748256
Ethanol, 1-(1-methyl-2-benzimidazolyl)-
CID 97831
Benzimidazole-2-carboxaldehyde, 1-methyl-, oxime
CID 135531459
(1-methyl-1H-1,3-benzodiazol-2-yl)methanol
CID 344177
1-(1-Methyl-1H-benzimidazol-2-yl)ethanone
CID 799601
1,2-Dimethylbenzimidazole
CID 312693
1-Ethyl-2-methylbenzimidazole
CID 22054
2-(2-Methyl-1H-benzimidazol-1-yl)ethan-1-ol
CID 761926
3-(1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid
CID 2911125
ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate
CID 308071

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride?
The IUPAC name of ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride (CID 2847331) is ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride.
What is the SMILES notation for ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride?
The canonical SMILES for ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride is CCOC(=O)CCn1c(CC(=O)OCC)nc2ccccc21.Cl.O.
What is the InChIKey of ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride?
The InChIKey is RFPAAYLVHMHELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4.ClH.H2O/c1-3-21-15(19)9-10-18-13-8-6-5-7-12(13)17-14(18)11-16(20)22-4-2;;/h5-8H,3-4,9-11H2,1-2H3;1H;1H2.
What are the key properties of ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride?
ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride has a molecular weight of 358.82 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-ethoxy-2-oxoethyl)benzimidazol-1-yl]propanoate;hydrate;hydrochloride is sourced from PubChem (CID 2847331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).