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

C22H27N3O3 — CID 11639524

IUPACmethyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate
SMILESCOC(=O)CCOc1ccc2cc(C(C(C)N(C)C)n3ccnc3)ccc2c1
InChIInChI=1S/C22H27N3O3/c1-16(24(2)3)22(25-11-10-23-15-25)19-6-5-18-14-20(8-7-17(18)13-19)28-12-9-21(26)27-4/h5-8,10-11,13-16,22H,9,12H2,1-4H3
InChIKeyXMBUSDUNBXAXBI-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.52
Rot. Bonds8

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

methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate (PubChem CID 11639524) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate
PubChem CID11639524
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate
SMILESCOC(=O)CCOc1ccc2cc(C(C(C)N(C)C)n3ccnc3)ccc2c1
InChIInChI=1S/C22H27N3O3/c1-16(24(2)3)22(25-11-10-23-15-25)19-6-5-18-14-20(8-7-17(18)13-19)28-12-9-21(26)27-4/h5-8,10-11,13-16,22H,9,12H2,1-4H3
InChIKeyXMBUSDUNBXAXBI-UHFFFAOYSA-N
XLogP3.52
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.52
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-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate?
The IUPAC name of methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate (CID 11639524) is methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate.
What is the SMILES notation for methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate?
The canonical SMILES for methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate is COC(=O)CCOc1ccc2cc(C(C(C)N(C)C)n3ccnc3)ccc2c1.
What is the InChIKey of methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate?
The InChIKey is XMBUSDUNBXAXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(24(2)3)22(25-11-10-23-15-25)19-6-5-18-14-20(8-7-17(18)13-19)28-12-9-21(26)27-4/h5-8,10-11,13-16,22H,9,12H2,1-4H3.
What are the key properties of methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate?
methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate has a molecular weight of 381.48 g/mol, XLogP of 3.52, 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]oxypropanoate is sourced from PubChem (CID 11639524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).