methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate

C28H31N3O3 — CID 11633939

IUPACmethyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIInChI=1S/C28H31N3O3/c1-20(30(2)3)28(31-14-13-29-19-31)25-10-9-24-17-26(12-11-23(24)16-25)34-18-22-7-5-21(6-8-22)15-27(32)33-4/h5-14,16-17,19-20,28H,15,18H2,1-4H3
InChIKeyGMYMOUHNOWZKMI-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.87
Rot. Bonds9

About methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate

methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate (PubChem CID 11633939) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate
PubChem CID11633939
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Namemethyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIInChI=1S/C28H31N3O3/c1-20(30(2)3)28(31-14-13-29-19-31)25-10-9-24-17-26(12-11-23(24)16-25)34-18-22-7-5-21(6-8-22)15-27(32)33-4/h5-14,16-17,19-20,28H,15,18H2,1-4H3
InChIKeyGMYMOUHNOWZKMI-UHFFFAOYSA-N
XLogP4.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate (CID 11633939) is methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate is COC(=O)Cc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1.
What is the InChIKey of methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate?
The InChIKey is GMYMOUHNOWZKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20(30(2)3)28(31-14-13-29-19-31)25-10-9-24-17-26(12-11-23(24)16-25)34-18-22-7-5-21(6-8-22)15-27(32)33-4/h5-14,16-17,19-20,28H,15,18H2,1-4H3.
What are the key properties of methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate?
methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate has a molecular weight of 457.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetate is sourced from PubChem (CID 11633939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).