ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate

C14H22N2O2 — CID 83038670

IUPACethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)n1cnc2c1CCCC2
InChIInChI=1S/C14H22N2O2/c1-3-7-13(14(17)18-4-2)16-10-15-11-8-5-6-9-12(11)16/h10,13H,3-9H2,1-2H3
InChIKeyOKAMHHKNAZIWOF-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.67
Rot. Bonds5

About ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate

ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate (PubChem CID 83038670) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate
PubChem CID83038670
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)n1cnc2c1CCCC2
InChIInChI=1S/C14H22N2O2/c1-3-7-13(14(17)18-4-2)16-10-15-11-8-5-6-9-12(11)16/h10,13H,3-9H2,1-2H3
InChIKeyOKAMHHKNAZIWOF-UHFFFAOYSA-N
XLogP2.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate?
The IUPAC name of ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate (CID 83038670) is ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate.
What is the SMILES notation for ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate?
The canonical SMILES for ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate is CCCC(C(=O)OCC)n1cnc2c1CCCC2.
What is the InChIKey of ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate?
The InChIKey is OKAMHHKNAZIWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-7-13(14(17)18-4-2)16-10-15-11-8-5-6-9-12(11)16/h10,13H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate?
ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate has a molecular weight of 250.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)pentanoate is sourced from PubChem (CID 83038670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).