2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

C17H21N3O2 — CID 53390530

IUPAC2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESCC(CCN)C1CC1(C(=O)O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C17H21N3O2/c1-12(7-8-18)14-9-17(14,16(21)22)15-10-20(11-19-15)13-5-3-2-4-6-13/h2-6,10-12,14H,7-9,18H2,1H3,(H,21,22)
InChIKeyLIFRHKYTAAVMDJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.20
Rot. Bonds6

About 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 53390530) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID53390530
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESCC(CCN)C1CC1(C(=O)O)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C17H21N3O2/c1-12(7-8-18)14-9-17(14,16(21)22)15-10-20(11-19-15)13-5-3-2-4-6-13/h2-6,10-12,14H,7-9,18H2,1H3,(H,21,22)
InChIKeyLIFRHKYTAAVMDJ-UHFFFAOYSA-N
XLogP2.20
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (CID 53390530) is 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is CC(CCN)C1CC1(C(=O)O)c1cn(-c2ccccc2)cn1.
What is the InChIKey of 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is LIFRHKYTAAVMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(7-8-18)14-9-17(14,16(21)22)15-10-20(11-19-15)13-5-3-2-4-6-13/h2-6,10-12,14H,7-9,18H2,1H3,(H,21,22).
What are the key properties of 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?
2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutan-2-yl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 53390530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).