benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate

C15H19N3O2 — CID 21284820

IUPACbenzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate
SMILESCCc1cnc(NCCC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C15H19N3O2/c1-2-13-10-17-15(18-13)16-9-8-14(19)20-11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3,(H2,16,17,18)
InChIKeyBZPKMPFIZYKOOK-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.52
Rot. Bonds7

About benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate

benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate (PubChem CID 21284820) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate
PubChem CID21284820
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namebenzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate
SMILESCCc1cnc(NCCC(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C15H19N3O2/c1-2-13-10-17-15(18-13)16-9-8-14(19)20-11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3,(H2,16,17,18)
InChIKeyBZPKMPFIZYKOOK-UHFFFAOYSA-N
XLogP2.52
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate?
The IUPAC name of benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate (CID 21284820) is benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate.
What is the SMILES notation for benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate?
The canonical SMILES for benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate is CCc1cnc(NCCC(=O)OCc2ccccc2)[nH]1.
What is the InChIKey of benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate?
The InChIKey is BZPKMPFIZYKOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-13-10-17-15(18-13)16-9-8-14(19)20-11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3,(H2,16,17,18).
What are the key properties of benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate?
benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate has a molecular weight of 273.34 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(5-ethyl-1H-imidazol-2-yl)amino]propanoate is sourced from PubChem (CID 21284820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).