methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate

C25H25N3O3 — CID 44547334

IUPACmethyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(O)ccc3c2)cc1)n1ccnc1
InChIInChI=1S/C25H25N3O3/c1-25(2,24(30)31-3)23(28-13-12-26-16-28)17-4-8-20(9-5-17)27-21-10-6-19-15-22(29)11-7-18(19)14-21/h4-16,23,27,29H,1-3H3
InChIKeyLEUDBINZIYAHLU-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.27
Rot. Bonds6

About methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate

methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate (PubChem CID 44547334) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
PubChem CID44547334
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Namemethyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(O)ccc3c2)cc1)n1ccnc1
InChIInChI=1S/C25H25N3O3/c1-25(2,24(30)31-3)23(28-13-12-26-16-28)17-4-8-20(9-5-17)27-21-10-6-19-15-22(29)11-7-18(19)14-21/h4-16,23,27,29H,1-3H3
InChIKeyLEUDBINZIYAHLU-UHFFFAOYSA-N
XLogP5.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate (CID 44547334) is methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(O)ccc3c2)cc1)n1ccnc1.
What is the InChIKey of methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The InChIKey is LEUDBINZIYAHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-25(2,24(30)31-3)23(28-13-12-26-16-28)17-4-8-20(9-5-17)27-21-10-6-19-15-22(29)11-7-18(19)14-21/h4-16,23,27,29H,1-3H3.
What are the key properties of methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate has a molecular weight of 415.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-hydroxynaphthalen-2-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate is sourced from PubChem (CID 44547334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).