3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid

C23H29N3O3 — CID 11773824

IUPAC3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid
SMILESCC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C23H29N3O3/c1-16(25(4)5)21(26-11-10-24-15-26)19-7-6-18-13-20(9-8-17(18)12-19)29-14-23(2,3)22(27)28/h6-13,15-16,21H,14H2,1-5H3,(H,27,28)
InChIKeyYLMRCYCGLCIPMC-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.07
Rot. Bonds8

About 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid

3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid (PubChem CID 11773824) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid
PubChem CID11773824
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid
SMILESCC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C23H29N3O3/c1-16(25(4)5)21(26-11-10-24-15-26)19-7-6-18-13-20(9-8-17(18)12-19)29-14-23(2,3)22(27)28/h6-13,15-16,21H,14H2,1-5H3,(H,27,28)
InChIKeyYLMRCYCGLCIPMC-UHFFFAOYSA-N
XLogP4.07
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.07
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]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid (CID 11773824) is 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid is CC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C.
What is the InChIKey of 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is YLMRCYCGLCIPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(25(4)5)21(26-11-10-24-15-26)19-7-6-18-13-20(9-8-17(18)12-19)29-14-23(2,3)22(27)28/h6-13,15-16,21H,14H2,1-5H3,(H,27,28).
What are the key properties of 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid?
3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.07, 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]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11773824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).