2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one

C29H31N3O2 — CID 145461543

IUPAC2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(C2CCCCOCC2)cc1
InChIInChI=1S/C29H31N3O2/c30-28-31-29(25-10-3-1-4-11-25,26-12-5-2-6-13-26)27(33)32(28)21-22-14-16-24(17-15-22)23-9-7-8-19-34-20-18-23/h1-6,10-17,23H,7-9,18-21H2,(H2,30,31)
InChIKeyDZLUYRRXEXCCFW-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.96
Rot. Bonds5

About 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one

2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 145461543) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one
PubChem CID145461543
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(C2CCCCOCC2)cc1
InChIInChI=1S/C29H31N3O2/c30-28-31-29(25-10-3-1-4-11-25,26-12-5-2-6-13-26)27(33)32(28)21-22-14-16-24(17-15-22)23-9-7-8-19-34-20-18-23/h1-6,10-17,23H,7-9,18-21H2,(H2,30,31)
InChIKeyDZLUYRRXEXCCFW-UHFFFAOYSA-N
XLogP4.96
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one (CID 145461543) is 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one is NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(C2CCCCOCC2)cc1.
What is the InChIKey of 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is DZLUYRRXEXCCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c30-28-31-29(25-10-3-1-4-11-25,26-12-5-2-6-13-26)27(33)32(28)21-22-14-16-24(17-15-22)23-9-7-8-19-34-20-18-23/h1-6,10-17,23H,7-9,18-21H2,(H2,30,31).
What are the key properties of 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 453.59 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-(oxocan-4-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 145461543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).