ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate

C25H37N3O5 — CID 69116170

IUPACethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2cn(CCC(C)(C)NC(=O)OC(C)(C)C)cn2)cc1
InChIInChI=1S/C25H37N3O5/c1-9-31-21(29)25(7,8)32-19-12-10-18(11-13-19)20-16-28(17-26-20)15-14-24(5,6)27-22(30)33-23(2,3)4/h10-13,16-17H,9,14-15H2,1-8H3,(H,27,30)
InChIKeyFDQNAYLEFDZYEI-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.96
Rot. Bonds9

About ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate

ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate (PubChem CID 69116170) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate
PubChem CID69116170
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nameethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2cn(CCC(C)(C)NC(=O)OC(C)(C)C)cn2)cc1
InChIInChI=1S/C25H37N3O5/c1-9-31-21(29)25(7,8)32-19-12-10-18(11-13-19)20-16-28(17-26-20)15-14-24(5,6)27-22(30)33-23(2,3)4/h10-13,16-17H,9,14-15H2,1-8H3,(H,27,30)
InChIKeyFDQNAYLEFDZYEI-UHFFFAOYSA-N
XLogP4.96
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate (CID 69116170) is ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(-c2cn(CCC(C)(C)NC(=O)OC(C)(C)C)cn2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate?
The InChIKey is FDQNAYLEFDZYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-9-31-21(29)25(7,8)32-19-12-10-18(11-13-19)20-16-28(17-26-20)15-14-24(5,6)27-22(30)33-23(2,3)4/h10-13,16-17H,9,14-15H2,1-8H3,(H,27,30).
What are the key properties of ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate has a molecular weight of 459.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[1-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]imidazol-4-yl]phenoxy]propanoate is sourced from PubChem (CID 69116170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).