methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate

C13H23N3O2 — CID 64704484

IUPACmethyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)n1ccnc1)C(=O)OC
InChIInChI=1S/C13H23N3O2/c1-5-6-15-13(3,12(17)18-4)9-11(2)16-8-7-14-10-16/h7-8,10-11,15H,5-6,9H2,1-4H3
InChIKeyJXWXQTIORYQCGR-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.77
Rot. Bonds7

About methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate

methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate (PubChem CID 64704484) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate
PubChem CID64704484
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate
SMILESCCCNC(C)(CC(C)n1ccnc1)C(=O)OC
InChIInChI=1S/C13H23N3O2/c1-5-6-15-13(3,12(17)18-4)9-11(2)16-8-7-14-10-16/h7-8,10-11,15H,5-6,9H2,1-4H3
InChIKeyJXWXQTIORYQCGR-UHFFFAOYSA-N
XLogP1.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate?
The IUPAC name of methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate (CID 64704484) is methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate.
What is the SMILES notation for methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate?
The canonical SMILES for methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate is CCCNC(C)(CC(C)n1ccnc1)C(=O)OC.
What is the InChIKey of methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate?
The InChIKey is JXWXQTIORYQCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-6-15-13(3,12(17)18-4)9-11(2)16-8-7-14-10-16/h7-8,10-11,15H,5-6,9H2,1-4H3.
What are the key properties of methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate?
methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate has a molecular weight of 253.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-imidazol-1-yl-2-methyl-2-(propylamino)pentanoate is sourced from PubChem (CID 64704484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).