methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate

C29H39N3O3 — CID 11684373

IUPACmethyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc2cc(C(C(C)N(C)C3CCCCC3)n3ccnc3)ccc2c1
InChIInChI=1S/C29H39N3O3/c1-21(31(4)25-9-7-6-8-10-25)27(32-16-15-30-20-32)24-12-11-23-18-26(14-13-22(23)17-24)35-19-29(2,3)28(33)34-5/h11-18,20-21,25,27H,6-10,19H2,1-5H3
InChIKeyKPHRNMYWEKHDKA-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.86
Rot. Bonds9

About methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate

methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate (PubChem CID 11684373) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
PubChem CID11684373
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Namemethyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc2cc(C(C(C)N(C)C3CCCCC3)n3ccnc3)ccc2c1
InChIInChI=1S/C29H39N3O3/c1-21(31(4)25-9-7-6-8-10-25)27(32-16-15-30-20-32)24-12-11-23-18-26(14-13-22(23)17-24)35-19-29(2,3)28(33)34-5/h11-18,20-21,25,27H,6-10,19H2,1-5H3
InChIKeyKPHRNMYWEKHDKA-UHFFFAOYSA-N
XLogP5.86
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate (CID 11684373) is methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc2cc(C(C(C)N(C)C3CCCCC3)n3ccnc3)ccc2c1.
What is the InChIKey of methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate?
The InChIKey is KPHRNMYWEKHDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-21(31(4)25-9-7-6-8-10-25)27(32-16-15-30-20-32)24-12-11-23-18-26(14-13-22(23)17-24)35-19-29(2,3)28(33)34-5/h11-18,20-21,25,27H,6-10,19H2,1-5H3.
What are the key properties of methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate?
methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate has a molecular weight of 477.65 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 11684373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).