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

C24H31N3O3 — CID 11315814

IUPAC3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@H](C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C24H31N3O3/c1-6-21(26(4)5)22(27-12-11-25-16-27)19-8-7-18-14-20(10-9-17(18)13-19)30-15-24(2,3)23(28)29/h7-14,16,21-22H,6,15H2,1-5H3,(H,28,29)/t21-,22?/m1/s1
InChIKeyZCIYBFFBVPVYLH-ZMFCMNQTSA-N
MW409.53 g/mol
LogP4.46
Rot. Bonds9

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

3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid (PubChem CID 11315814) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid
PubChem CID11315814
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@H](C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIInChI=1S/C24H31N3O3/c1-6-21(26(4)5)22(27-12-11-25-16-27)19-8-7-18-14-20(10-9-17(18)13-19)30-15-24(2,3)23(28)29/h7-14,16,21-22H,6,15H2,1-5H3,(H,28,29)/t21-,22?/m1/s1
InChIKeyZCIYBFFBVPVYLH-ZMFCMNQTSA-N
XLogP4.46
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid (CID 11315814) is 3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid is CC[C@H](C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C.
What is the InChIKey of 3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is ZCIYBFFBVPVYLH-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-6-21(26(4)5)22(27-12-11-25-16-27)19-8-7-18-14-20(10-9-17(18)13-19)30-15-24(2,3)23(28)29/h7-14,16,21-22H,6,15H2,1-5H3,(H,28,29)/t21-,22?/m1/s1.
What are the key properties of 3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid?
3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 409.53 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1R,2R)-2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11315814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).