2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid

C10H15N3O2 — CID 79277151

IUPAC2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1nccn1C
InChIInChI=1S/C10H15N3O2/c1-3-5-13(8-10(14)15)7-9-11-4-6-12(9)2/h3-4,6H,1,5,7-8H2,2H3,(H,14,15)
InChIKeyQOAMMQVLAXCHCN-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.49
Rot. Bonds6

About 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid

2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79277151) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79277151
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1nccn1C
InChIInChI=1S/C10H15N3O2/c1-3-5-13(8-10(14)15)7-9-11-4-6-12(9)2/h3-4,6H,1,5,7-8H2,2H3,(H,14,15)
InChIKeyQOAMMQVLAXCHCN-UHFFFAOYSA-N
XLogP0.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79276224
2-[(1-methylimidazol-2-yl)methyl-propan-2-ylamino]acetic acid
CID 60840145
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
CID 78990097
ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid
CID 115529713
2-[(1-ethylimidazol-2-yl)methyl-propylamino]acetic acid
CID 62737156
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276968
2-dodecyl-1-methylimidazole;prop-2-enoic acid
CID 175068688
(2S)-2-amino-6-[bis[(1-methylimidazol-2-yl)methyl]amino]hexanoic acid
CID 46218953
4-(1-methylimidazol-2-yl)but-2-enoic acid;hydrochloride
CID 175076990

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid (CID 79277151) is 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1nccn1C.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is QOAMMQVLAXCHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-3-5-13(8-10(14)15)7-9-11-4-6-12(9)2/h3-4,6H,1,5,7-8H2,2H3,(H,14,15).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid?
2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 209.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).