3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid

C26H27N3O3 — CID 11235737

IUPAC3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid
SMILESCC(C(c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C26H27N3O3/c1-18(28(2)3)25(29-12-11-27-17-29)22-8-7-21-15-24(10-9-20(21)14-22)32-16-19-5-4-6-23(13-19)26(30)31/h4-15,17-18,25H,16H2,1-3H3,(H,30,31)
InChIKeyLUDUPPNOCMHNSY-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.85
Rot. Bonds8

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

3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid (PubChem CID 11235737) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid
PubChem CID11235737
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid
SMILESCC(C(c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C26H27N3O3/c1-18(28(2)3)25(29-12-11-27-17-29)22-8-7-21-15-24(10-9-20(21)14-22)32-16-19-5-4-6-23(13-19)26(30)31/h4-15,17-18,25H,16H2,1-3H3,(H,30,31)
InChIKeyLUDUPPNOCMHNSY-UHFFFAOYSA-N
XLogP4.85
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid (CID 11235737) is 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid is CC(C(c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C.
What is the InChIKey of 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid?
The InChIKey is LUDUPPNOCMHNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18(28(2)3)25(29-12-11-27-17-29)22-8-7-21-15-24(10-9-20(21)14-22)32-16-19-5-4-6-23(13-19)26(30)31/h4-15,17-18,25H,16H2,1-3H3,(H,30,31).
What are the key properties of 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid?
3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 11235737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).