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

C27H29N3O3 — CID 11495962

IUPACmethyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIInChI=1S/C27H29N3O3/c1-19(29(2)3)26(30-14-13-28-18-30)24-10-9-23-16-25(12-11-22(23)15-24)33-17-20-5-7-21(8-6-20)27(31)32-4/h5-16,18-19,26H,17H2,1-4H3
InChIKeySNSYASMKLBWRLR-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.94
Rot. Bonds8

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

methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate (PubChem CID 11495962) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate
PubChem CID11495962
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namemethyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIInChI=1S/C27H29N3O3/c1-19(29(2)3)26(30-14-13-28-18-30)24-10-9-23-16-25(12-11-22(23)15-24)33-17-20-5-7-21(8-6-20)27(31)32-4/h5-16,18-19,26H,17H2,1-4H3
InChIKeySNSYASMKLBWRLR-UHFFFAOYSA-N
XLogP4.94
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate (CID 11495962) is methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1.
What is the InChIKey of methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate?
The InChIKey is SNSYASMKLBWRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19(29(2)3)26(30-14-13-28-18-30)24-10-9-23-16-25(12-11-22(23)15-24)33-17-20-5-7-21(8-6-20)27(31)32-4/h5-16,18-19,26H,17H2,1-4H3.
What are the key properties of methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate?
methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate has a molecular weight of 443.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 11495962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).