ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate

C22H28N4O6 — CID 59988681

IUPACethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N4O6/c1-2-28-21(27)12-16(15-4-5-18-19(11-15)31-14-30-18)10-17-13-20(26-32-17)29-9-3-6-23-22-24-7-8-25-22/h4-5,11,13,16H,2-3,6-10,12,14H2,1H3,(H2,23,24,25)
InChIKeyNXRVJVXGFXHCRL-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.00
Rot. Bonds11

About ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate

ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate (PubChem CID 59988681) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate
PubChem CID59988681
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Nameethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate
SMILESCCOC(=O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N4O6/c1-2-28-21(27)12-16(15-4-5-18-19(11-15)31-14-30-18)10-17-13-20(26-32-17)29-9-3-6-23-22-24-7-8-25-22/h4-5,11,13,16H,2-3,6-10,12,14H2,1H3,(H2,23,24,25)
InChIKeyNXRVJVXGFXHCRL-UHFFFAOYSA-N
XLogP2.00
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate?
The IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate (CID 59988681) is ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate is CCOC(=O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate?
The InChIKey is NXRVJVXGFXHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6/c1-2-28-21(27)12-16(15-4-5-18-19(11-15)31-14-30-18)10-17-13-20(26-32-17)29-9-3-6-23-22-24-7-8-25-22/h4-5,11,13,16H,2-3,6-10,12,14H2,1H3,(H2,23,24,25).
What are the key properties of ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate?
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate has a molecular weight of 444.49 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 59988681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).