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

C25H24N4O4 — CID 143869408

IUPAC3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)CC(Oc1cccc(NC(=O)c2cccc(NC3NC=CN3)c2)c1)c1ccccc1
InChIInChI=1S/C25H24N4O4/c30-23(31)16-22(17-6-2-1-3-7-17)33-21-11-5-10-20(15-21)28-24(32)18-8-4-9-19(14-18)29-25-26-12-13-27-25/h1-15,22,25-27,29H,16H2,(H,28,32)(H,30,31)
InChIKeyBPTQTEONTDAGQA-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.89
Rot. Bonds9

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

3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid (PubChem CID 143869408) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
PubChem CID143869408
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)CC(Oc1cccc(NC(=O)c2cccc(NC3NC=CN3)c2)c1)c1ccccc1
InChIInChI=1S/C25H24N4O4/c30-23(31)16-22(17-6-2-1-3-7-17)33-21-11-5-10-20(15-21)28-24(32)18-8-4-9-19(14-18)29-25-26-12-13-27-25/h1-15,22,25-27,29H,16H2,(H,28,32)(H,30,31)
InChIKeyBPTQTEONTDAGQA-UHFFFAOYSA-N
XLogP3.89
TPSA111.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268573
3-[2-[[3-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268648
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
N-[6-(ethylamino)-3-pyridinyl]-3-(1-phenylpentoxy)benzamide
CID 159770872
3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 137351317
N-[3-(2-phenoxyethoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142503
N-[3-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 977194
3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 22268447
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
2-[3-[(3-aminobenzoyl)amino]phenoxy]acetic acid
CID 63772021
2-[3-[(3-chlorobenzoyl)amino]phenoxy]acetic acid
CID 61058711
3-[[3-(2-phenylethoxy)benzoyl]amino]-N-propan-2-ylbenzamide
CID 17197538

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid (CID 143869408) is 3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid is O=C(O)CC(Oc1cccc(NC(=O)c2cccc(NC3NC=CN3)c2)c1)c1ccccc1.
What is the InChIKey of 3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
The InChIKey is BPTQTEONTDAGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-23(31)16-22(17-6-2-1-3-7-17)33-21-11-5-10-20(15-21)28-24(32)18-8-4-9-19(14-18)29-25-26-12-13-27-25/h1-15,22,25-27,29H,16H2,(H,28,32)(H,30,31).
What are the key properties of 3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid?
3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.89, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 143869408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).