3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid

C20H23N3O4 — CID 67615600

IUPAC3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid
SMILESO=C(O)C(Cc1cccc(NC2=NCCN2)c1)OC(CO)c1ccccc1
InChIInChI=1S/C20H23N3O4/c24-13-18(15-6-2-1-3-7-15)27-17(19(25)26)12-14-5-4-8-16(11-14)23-20-21-9-10-22-20/h1-8,11,17-18,24H,9-10,12-13H2,(H,25,26)(H2,21,22,23)
InChIKeyHFGXSXOVPIVRLC-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.80
Rot. Bonds8

About 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid

3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid (PubChem CID 67615600) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid.

Molecular Properties

Compound Name3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid
PubChem CID67615600
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid
SMILESO=C(O)C(Cc1cccc(NC2=NCCN2)c1)OC(CO)c1ccccc1
InChIInChI=1S/C20H23N3O4/c24-13-18(15-6-2-1-3-7-15)27-17(19(25)26)12-14-5-4-8-16(11-14)23-20-21-9-10-22-20/h1-8,11,17-18,24H,9-10,12-13H2,(H,25,26)(H2,21,22,23)
InChIKeyHFGXSXOVPIVRLC-UHFFFAOYSA-N
XLogP1.80
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67562712
3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268573
2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetic acid
CID 21306708
ethane;N-phenyl-4,5-dihydro-1H-imidazol-2-amine
CID 90984879
N-[2-(3-fluorophenyl)-1-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine;formic acid
CID 25032490
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 24800853
N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]ethanesulfonamide
CID 11346205
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
N-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 15937972
methyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)-2-phenylacetate
CID 114400162
benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate
CID 170212082

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid?
The IUPAC name of 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid (CID 67615600) is 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid.
What is the SMILES notation for 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid?
The canonical SMILES for 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid is O=C(O)C(Cc1cccc(NC2=NCCN2)c1)OC(CO)c1ccccc1.
What is the InChIKey of 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid?
The InChIKey is HFGXSXOVPIVRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-13-18(15-6-2-1-3-7-15)27-17(19(25)26)12-14-5-4-8-16(11-14)23-20-21-9-10-22-20/h1-8,11,17-18,24H,9-10,12-13H2,(H,25,26)(H2,21,22,23).
What are the key properties of 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid?
3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid has a molecular weight of 369.42 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid is sourced from PubChem (CID 67615600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).