ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate

C12H18N2O2 — CID 59086024

IUPACethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate
SMILESCCOC(=O)CCC1CCc2nc[nH]c2C1
InChIInChI=1S/C12H18N2O2/c1-2-16-12(15)6-4-9-3-5-10-11(7-9)14-8-13-10/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyIATQVPWTABBXTL-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.86
Rot. Bonds4

About ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate

ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate (PubChem CID 59086024) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate
PubChem CID59086024
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate
SMILESCCOC(=O)CCC1CCc2nc[nH]c2C1
InChIInChI=1S/C12H18N2O2/c1-2-16-12(15)6-4-9-3-5-10-11(7-9)14-8-13-10/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyIATQVPWTABBXTL-UHFFFAOYSA-N
XLogP1.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate?
The IUPAC name of ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate (CID 59086024) is ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate is CCOC(=O)CCC1CCc2nc[nH]c2C1.
What is the InChIKey of ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate?
The InChIKey is IATQVPWTABBXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-16-12(15)6-4-9-3-5-10-11(7-9)14-8-13-10/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate?
ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate has a molecular weight of 222.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)propanoate is sourced from PubChem (CID 59086024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).