propyl 3,3-bis(1-methylimidazol-2-yl)propanoate

C14H20N4O2 — CID 24787589

IUPACpropyl 3,3-bis(1-methylimidazol-2-yl)propanoate
SMILESCCCOC(=O)CC(c1nccn1C)c1nccn1C
InChIInChI=1S/C14H20N4O2/c1-4-9-20-12(19)10-11(13-15-5-7-17(13)2)14-16-6-8-18(14)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyZHQUPDFBXTUYBA-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.63
Rot. Bonds6

About propyl 3,3-bis(1-methylimidazol-2-yl)propanoate

propyl 3,3-bis(1-methylimidazol-2-yl)propanoate (PubChem CID 24787589) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is propyl 3,3-bis(1-methylimidazol-2-yl)propanoate.

Molecular Properties

Compound Namepropyl 3,3-bis(1-methylimidazol-2-yl)propanoate
PubChem CID24787589
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Namepropyl 3,3-bis(1-methylimidazol-2-yl)propanoate
SMILESCCCOC(=O)CC(c1nccn1C)c1nccn1C
InChIInChI=1S/C14H20N4O2/c1-4-9-20-12(19)10-11(13-15-5-7-17(13)2)14-16-6-8-18(14)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyZHQUPDFBXTUYBA-UHFFFAOYSA-N
XLogP1.63
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 3,3-bis(1-methylimidazol-2-yl)propanoate?
The IUPAC name of propyl 3,3-bis(1-methylimidazol-2-yl)propanoate (CID 24787589) is propyl 3,3-bis(1-methylimidazol-2-yl)propanoate.
What is the SMILES notation for propyl 3,3-bis(1-methylimidazol-2-yl)propanoate?
The canonical SMILES for propyl 3,3-bis(1-methylimidazol-2-yl)propanoate is CCCOC(=O)CC(c1nccn1C)c1nccn1C.
What is the InChIKey of propyl 3,3-bis(1-methylimidazol-2-yl)propanoate?
The InChIKey is ZHQUPDFBXTUYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-4-9-20-12(19)10-11(13-15-5-7-17(13)2)14-16-6-8-18(14)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of propyl 3,3-bis(1-methylimidazol-2-yl)propanoate?
propyl 3,3-bis(1-methylimidazol-2-yl)propanoate has a molecular weight of 276.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,3-bis(1-methylimidazol-2-yl)propanoate is sourced from PubChem (CID 24787589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).