3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid

C25H24N4O4 — CID 22268573

IUPAC3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)CC(Oc1cccc(NC(=O)c2ccc(NC3=NCCN3)cc2)c1)c1ccccc1
InChIInChI=1S/C25H24N4O4/c30-23(31)16-22(17-5-2-1-3-6-17)33-21-8-4-7-20(15-21)28-24(32)18-9-11-19(12-10-18)29-25-26-13-14-27-25/h1-12,15,22H,13-14,16H2,(H,28,32)(H,30,31)(H2,26,27,29)
InChIKeyIMUHIQZVSMECLC-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.90
Rot. Bonds8

About 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid

3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid (PubChem CID 22268573) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
PubChem CID22268573
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)CC(Oc1cccc(NC(=O)c2ccc(NC3=NCCN3)cc2)c1)c1ccccc1
InChIInChI=1S/C25H24N4O4/c30-23(31)16-22(17-5-2-1-3-6-17)33-21-8-4-7-20(15-21)28-24(32)18-9-11-19(12-10-18)29-25-26-13-14-27-25/h1-12,15,22H,13-14,16H2,(H,28,32)(H,30,31)(H2,26,27,29)
InChIKeyIMUHIQZVSMECLC-UHFFFAOYSA-N
XLogP3.90
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid with MolForge

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Related Compounds

3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 137351317
(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 68969030
(3S)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 69094034
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44531712
3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 143869408
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880352
3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride
CID 71483898
N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide
CID 173318243
3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride
CID 71483815
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
4-(4,5-dihydro-1H-imidazol-2-ylamino)benzamide
CID 22245999
3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-2-(2-hydroxy-1-phenylethoxy)propanoic acid
CID 67615600

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid (CID 22268573) is 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid is O=C(O)CC(Oc1cccc(NC(=O)c2ccc(NC3=NCCN3)cc2)c1)c1ccccc1.
What is the InChIKey of 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
The InChIKey is IMUHIQZVSMECLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-23(31)16-22(17-5-2-1-3-6-17)33-21-8-4-7-20(15-21)28-24(32)18-9-11-19(12-10-18)29-25-26-13-14-27-25/h1-12,15,22H,13-14,16H2,(H,28,32)(H,30,31)(H2,26,27,29).
What are the key properties of 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 22268573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).