2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid

C14H18N4O3 — CID 67157077

IUPAC2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid
SMILESCN(CCNC(C(=O)O)c1ccccc1O)c1ncc[nH]1
InChIInChI=1S/C14H18N4O3/c1-18(14-16-6-7-17-14)9-8-15-12(13(20)21)10-4-2-3-5-11(10)19/h2-7,12,15,19H,8-9H2,1H3,(H,16,17)(H,20,21)
InChIKeyKPPPRFMLAALHJO-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.97
Rot. Bonds7

About 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid

2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid (PubChem CID 67157077) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid
PubChem CID67157077
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid
SMILESCN(CCNC(C(=O)O)c1ccccc1O)c1ncc[nH]1
InChIInChI=1S/C14H18N4O3/c1-18(14-16-6-7-17-14)9-8-15-12(13(20)21)10-4-2-3-5-11(10)19/h2-7,12,15,19H,8-9H2,1H3,(H,16,17)(H,20,21)
InChIKeyKPPPRFMLAALHJO-UHFFFAOYSA-N
XLogP0.97
TPSA101.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
2-(2-hydroxyethylamino)-2-(2-hydroxyphenyl)acetic acid
CID 129275046
2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 71300819
2-[2-(dimethylamino)ethylamino]-2-(2-hydroxyphenyl)acetamide
CID 116684905
2-(5-hydroxypentylamino)-2-(2-hydroxyphenyl)acetic acid
CID 158765005
2-[2-(dimethylamino)ethylamino]-2-naphthalen-1-ylacetic acid
CID 61001910
2-(2-hydroxyphenyl)-2-(prop-2-enylamino)acetic acid
CID 116684987
2-[2-(diethylamino)ethylamino]-2-(2-hydroxyphenyl)acetamide
CID 116684899
2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid
CID 84748520
2-[2-[[formyloxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 58038872
2-(2-chlorophenyl)-2-[2-(diethylamino)ethylamino]acetic acid
CID 54890478
2-[1-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 141037281

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid?
The IUPAC name of 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid (CID 67157077) is 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid.
What is the SMILES notation for 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid?
The canonical SMILES for 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid is CN(CCNC(C(=O)O)c1ccccc1O)c1ncc[nH]1.
What is the InChIKey of 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid?
The InChIKey is KPPPRFMLAALHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-18(14-16-6-7-17-14)9-8-15-12(13(20)21)10-4-2-3-5-11(10)19/h2-7,12,15,19H,8-9H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid?
2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-2-[2-[1H-imidazol-2-yl(methyl)amino]ethylamino]acetic acid is sourced from PubChem (CID 67157077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).