ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate

C22H31N3O4 — CID 23207426

IUPACethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNC(=O)OC(C)(C)C)cc(Cc2ncc[nH]2)c1
InChIInChI=1S/C22H31N3O4/c1-5-28-20(26)7-6-16-12-17(8-9-25-21(27)29-22(2,3)4)14-18(13-16)15-19-23-10-11-24-19/h10-14H,5-9,15H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyUQFRRFITUSNQSV-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.56
Rot. Bonds9

About ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate

ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate (PubChem CID 23207426) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
PubChem CID23207426
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nameethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(CCNC(=O)OC(C)(C)C)cc(Cc2ncc[nH]2)c1
InChIInChI=1S/C22H31N3O4/c1-5-28-20(26)7-6-16-12-17(8-9-25-21(27)29-22(2,3)4)14-18(13-16)15-19-23-10-11-24-19/h10-14H,5-9,15H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyUQFRRFITUSNQSV-UHFFFAOYSA-N
XLogP3.56
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate 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-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate (CID 23207426) is ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate is CCOC(=O)CCc1cc(CCNC(=O)OC(C)(C)C)cc(Cc2ncc[nH]2)c1.
What is the InChIKey of ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate?
The InChIKey is UQFRRFITUSNQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-5-28-20(26)7-6-16-12-17(8-9-25-21(27)29-22(2,3)4)14-18(13-16)15-19-23-10-11-24-19/h10-14H,5-9,15H2,1-4H3,(H,23,24)(H,25,27).
What are the key properties of ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate?
ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate has a molecular weight of 401.51 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1H-imidazol-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate is sourced from PubChem (CID 23207426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).