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

C25H27N3O2 — CID 44547335

IUPAC3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol
SMILESCOc1ccc2cc(Nc3ccc(C(n4ccnc4)C(C)(C)CO)cc3)ccc2c1
InChIInChI=1S/C25H27N3O2/c1-25(2,16-29)24(28-13-12-26-17-28)18-4-8-21(9-5-18)27-22-10-6-20-15-23(30-3)11-7-19(20)14-22/h4-15,17,24,27,29H,16H2,1-3H3
InChIKeyJTSQVNPRXLAENY-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.40
Rot. Bonds7

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

3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol (PubChem CID 44547335) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol
PubChem CID44547335
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol
SMILESCOc1ccc2cc(Nc3ccc(C(n4ccnc4)C(C)(C)CO)cc3)ccc2c1
InChIInChI=1S/C25H27N3O2/c1-25(2,16-29)24(28-13-12-26-17-28)18-4-8-21(9-5-18)27-22-10-6-20-15-23(30-3)11-7-19(20)14-22/h4-15,17,24,27,29H,16H2,1-3H3
InChIKeyJTSQVNPRXLAENY-UHFFFAOYSA-N
XLogP5.40
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol (CID 44547335) is 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol is COc1ccc2cc(Nc3ccc(C(n4ccnc4)C(C)(C)CO)cc3)ccc2c1.
What is the InChIKey of 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol?
The InChIKey is JTSQVNPRXLAENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-25(2,16-29)24(28-13-12-26-17-28)18-4-8-21(9-5-18)27-22-10-6-20-15-23(30-3)11-7-19(20)14-22/h4-15,17,24,27,29H,16H2,1-3H3.
What are the key properties of 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol?
3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol has a molecular weight of 401.51 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-3-[4-[(6-methoxynaphthalen-2-yl)amino]phenyl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 44547335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).