butyl 2-(1,2-dihydroimidazol-3-yl)propanoate

C10H18N2O2 — CID 68728808

IUPACbutyl 2-(1,2-dihydroimidazol-3-yl)propanoate
SMILESCCCCOC(=O)C(C)N1C=CNC1
InChIInChI=1S/C10H18N2O2/c1-3-4-7-14-10(13)9(2)12-6-5-11-8-12/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyCHWHILNODFHVTC-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.05
Rot. Bonds5

About butyl 2-(1,2-dihydroimidazol-3-yl)propanoate

butyl 2-(1,2-dihydroimidazol-3-yl)propanoate (PubChem CID 68728808) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is butyl 2-(1,2-dihydroimidazol-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(1,2-dihydroimidazol-3-yl)propanoate
PubChem CID68728808
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namebutyl 2-(1,2-dihydroimidazol-3-yl)propanoate
SMILESCCCCOC(=O)C(C)N1C=CNC1
InChIInChI=1S/C10H18N2O2/c1-3-4-7-14-10(13)9(2)12-6-5-11-8-12/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyCHWHILNODFHVTC-UHFFFAOYSA-N
XLogP1.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(1,2-dihydroimidazol-3-yl)propanoate?
The IUPAC name of butyl 2-(1,2-dihydroimidazol-3-yl)propanoate (CID 68728808) is butyl 2-(1,2-dihydroimidazol-3-yl)propanoate.
What is the SMILES notation for butyl 2-(1,2-dihydroimidazol-3-yl)propanoate?
The canonical SMILES for butyl 2-(1,2-dihydroimidazol-3-yl)propanoate is CCCCOC(=O)C(C)N1C=CNC1.
What is the InChIKey of butyl 2-(1,2-dihydroimidazol-3-yl)propanoate?
The InChIKey is CHWHILNODFHVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-4-7-14-10(13)9(2)12-6-5-11-8-12/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of butyl 2-(1,2-dihydroimidazol-3-yl)propanoate?
butyl 2-(1,2-dihydroimidazol-3-yl)propanoate has a molecular weight of 198.27 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1,2-dihydroimidazol-3-yl)propanoate is sourced from PubChem (CID 68728808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).