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

C26H27N3O3 — CID 44547333

IUPACmethyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(OC)ccc3c2)cc1)n1ccnc1
InChIInChI=1S/C26H27N3O3/c1-26(2,25(30)32-4)24(29-14-13-27-17-29)18-5-9-21(10-6-18)28-22-11-7-20-16-23(31-3)12-8-19(20)15-22/h5-17,24,28H,1-4H3
InChIKeyMUEVWLXTTJDOEB-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.58
Rot. Bonds7

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

methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate (PubChem CID 44547333) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate
PubChem CID44547333
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Namemethyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(OC)ccc3c2)cc1)n1ccnc1
InChIInChI=1S/C26H27N3O3/c1-26(2,25(30)32-4)24(29-14-13-27-17-29)18-5-9-21(10-6-18)28-22-11-7-20-16-23(31-3)12-8-19(20)15-22/h5-17,24,28H,1-4H3
InChIKeyMUEVWLXTTJDOEB-UHFFFAOYSA-N
XLogP5.58
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate (CID 44547333) is methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccc3cc(OC)ccc3c2)cc1)n1ccnc1.
What is the InChIKey of methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate?
The InChIKey is MUEVWLXTTJDOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-26(2,25(30)32-4)24(29-14-13-27-17-29)18-5-9-21(10-6-18)28-22-11-7-20-16-23(31-3)12-8-19(20)15-22/h5-17,24,28H,1-4H3.
What are the key properties of methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate?
methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate has a molecular weight of 429.52 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 44547333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).