2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one

C28H29N3O2 — CID 86273117

IUPAC2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one
SMILESCOc1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C4CCCCC4)C3=O)c2)c1
InChIInChI=1S/C28H29N3O2/c1-33-25-17-9-11-21(19-25)20-10-8-14-23(18-20)28(22-12-4-2-5-13-22)26(32)31(27(29)30-28)24-15-6-3-7-16-24/h2,4-5,8-14,17-19,24H,3,6-7,15-16H2,1H3,(H2,29,30)
InChIKeyGRHXGIBGTCXXSD-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.10
Rot. Bonds5

About 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one

2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one (PubChem CID 86273117) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one
PubChem CID86273117
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one
SMILESCOc1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C4CCCCC4)C3=O)c2)c1
InChIInChI=1S/C28H29N3O2/c1-33-25-17-9-11-21(19-25)20-10-8-14-23(18-20)28(22-12-4-2-5-13-22)26(32)31(27(29)30-28)24-15-6-3-7-16-24/h2,4-5,8-14,17-19,24H,3,6-7,15-16H2,1H3,(H2,29,30)
InChIKeyGRHXGIBGTCXXSD-UHFFFAOYSA-N
XLogP5.10
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one?
The IUPAC name of 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one (CID 86273117) is 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one?
The canonical SMILES for 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one is COc1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C4CCCCC4)C3=O)c2)c1.
What is the InChIKey of 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one?
The InChIKey is GRHXGIBGTCXXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-33-25-17-9-11-21(19-25)20-10-8-14-23(18-20)28(22-12-4-2-5-13-22)26(32)31(27(29)30-28)24-15-6-3-7-16-24/h2,4-5,8-14,17-19,24H,3,6-7,15-16H2,1H3,(H2,29,30).
What are the key properties of 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one?
2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one has a molecular weight of 439.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclohexyl-5-[3-(3-methoxyphenyl)phenyl]-5-phenylimidazol-4-one is sourced from PubChem (CID 86273117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).