methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate

C26H29N3O4 — CID 11339827

IUPACmethyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate
SMILESCOCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C26H29N3O4/c1-32-19-23(30)28-15-12-26(13-16-28,22-6-4-3-5-7-22)25-27-14-17-29(25)18-20-8-10-21(11-9-20)24(31)33-2/h3-11,14,17H,12-13,15-16,18-19H2,1-2H3
InChIKeyWYYHNVBQKJKEOX-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.27
Rot. Bonds7

About methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate (PubChem CID 11339827) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate
PubChem CID11339827
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Namemethyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate
SMILESCOCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C26H29N3O4/c1-32-19-23(30)28-15-12-26(13-16-28,22-6-4-3-5-7-22)25-27-14-17-29(25)18-20-8-10-21(11-9-20)24(31)33-2/h3-11,14,17H,12-13,15-16,18-19H2,1-2H3
InChIKeyWYYHNVBQKJKEOX-UHFFFAOYSA-N
XLogP3.27
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate (CID 11339827) is methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate is COCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate?
The InChIKey is WYYHNVBQKJKEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-32-19-23(30)28-15-12-26(13-16-28,22-6-4-3-5-7-22)25-27-14-17-29(25)18-20-8-10-21(11-9-20)24(31)33-2/h3-11,14,17H,12-13,15-16,18-19H2,1-2H3.
What are the key properties of methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate has a molecular weight of 447.54 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 11339827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).