methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate

C27H29N3O3 — CID 11510548

IUPACmethyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)c1
InChIInChI=1S/C27H29N3O3/c1-19(29(2)3)26(30-13-12-28-18-30)23-9-8-22-16-25(11-10-21(22)15-23)33-17-20-6-5-7-24(14-20)27(31)32-4/h5-16,18-19,26H,17H2,1-4H3
InChIKeyFHATZVOKYMKNGI-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.94
Rot. Bonds8

About methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate

methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate (PubChem CID 11510548) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate
PubChem CID11510548
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namemethyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)c1
InChIInChI=1S/C27H29N3O3/c1-19(29(2)3)26(30-13-12-28-18-30)23-9-8-22-16-25(11-10-21(22)15-23)33-17-20-6-5-7-24(14-20)27(31)32-4/h5-16,18-19,26H,17H2,1-4H3
InChIKeyFHATZVOKYMKNGI-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

Analyze methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate with MolForge

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Related Compounds

Acrylic acid derivative, 12
CID 10294289
1-(Imidazol-1-ylmethyl)-3-pent-2-ynoxyxanthen-9-one
CID 156013550
11-(2-Imidazol-1-yl-ethylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid (0.2H2O)
CID 10359399
11-[2-(4-Phenyl-imidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10409168
3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxymethyl]-benzoic acid
CID 11235737
3-[6-(2-Dimethylamino-1-imidazol-1-yl-butyl)-naphthalen-2-yloxy]-2,2-dimethyl-propionic acid
CID 11315814
3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxy]-2,2-dimethyl-propionamide
CID 11406760
3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxy]-2,2,N,N-tetramethyl-propionamide
CID 11441615
3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxy]-2,2,N-trimethyl-propionamide
CID 11475327
4-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxymethyl]-benzoic acid methyl ester
CID 11495962
4-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxymethyl]-benzoic acid
CID 11750760
3-(6-(2-(dimethylamino)-1-(1H-imidazol-1-yl)propyl)naphthalen-2-yloxy)-2,2-dimethylpropanoic acid
CID 11773824

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate (CID 11510548) is methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)c1.
What is the InChIKey of methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate?
The InChIKey is FHATZVOKYMKNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19(29(2)3)26(30-13-12-28-18-30)23-9-8-22-16-25(11-10-21(22)15-23)33-17-20-6-5-7-24(14-20)27(31)32-4/h5-16,18-19,26H,17H2,1-4H3.
What are the key properties of methyl 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate?
methyl 3-[[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 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 11510548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).