2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid

C10H15N3O2 — CID 66135347

IUPAC2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid
SMILESC=CCNC(C(=O)O)c1cncn1CC
InChIInChI=1S/C10H15N3O2/c1-3-5-12-9(10(14)15)8-6-11-7-13(8)4-2/h3,6-7,9,12H,1,4-5H2,2H3,(H,14,15)
InChIKeyIHPNMPGWBNDVNV-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.80
Rot. Bonds6

About 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid

2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid (PubChem CID 66135347) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid.

Molecular Properties

Compound Name2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid
PubChem CID66135347
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid
SMILESC=CCNC(C(=O)O)c1cncn1CC
InChIInChI=1S/C10H15N3O2/c1-3-5-12-9(10(14)15)8-6-11-7-13(8)4-2/h3,6-7,9,12H,1,4-5H2,2H3,(H,14,15)
InChIKeyIHPNMPGWBNDVNV-UHFFFAOYSA-N
XLogP0.80
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130024
2-(3-ethylimidazol-4-yl)propanoic acid
CID 83873746
2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 66134514
1-(3-ethylimidazol-4-yl)prop-2-en-1-ol
CID 66132482
2-(dimethylamino)-2-(3-ethylimidazol-4-yl)acetic acid
CID 66133106
3-amino-3-(3-ethylimidazol-4-yl)propanoic acid
CID 66132745
2-(3-bromoanilino)-2-(3-ethylimidazol-4-yl)acetic acid
CID 66135751
2-(cyclopropylmethylamino)-2-(3-ethylimidazol-4-yl)acetamide
CID 66134304
methyl 2-(3-ethylimidazol-4-yl)-2-(4-methoxyanilino)acetate
CID 66133074
2-(3-ethylimidazol-4-yl)-2-(4-methoxyanilino)acetamide
CID 66135745
ethyl 2-anilino-2-(3-ethylimidazol-4-yl)acetate
CID 66133494
2-chloro-N-ethyl-2-(3-ethylimidazol-4-yl)acetamide
CID 66134051

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid?
The IUPAC name of 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid (CID 66135347) is 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid.
What is the SMILES notation for 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid?
The canonical SMILES for 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid is C=CCNC(C(=O)O)c1cncn1CC.
What is the InChIKey of 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid?
The InChIKey is IHPNMPGWBNDVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-3-5-12-9(10(14)15)8-6-11-7-13(8)4-2/h3,6-7,9,12H,1,4-5H2,2H3,(H,14,15).
What are the key properties of 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid?
2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid has a molecular weight of 209.25 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimidazol-4-yl)-2-(prop-2-enylamino)acetic acid is sourced from PubChem (CID 66135347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).