2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one

C23H36N4O — CID 118926007

IUPAC2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one
SMILESCCCCC1(CC2CCCCC2)N=C(N)N(Cc2ccc(CNC)cc2)C1=O
InChIInChI=1S/C23H36N4O/c1-3-4-14-23(15-18-8-6-5-7-9-18)21(28)27(22(24)26-23)17-20-12-10-19(11-13-20)16-25-2/h10-13,18,25H,3-9,14-17H2,1-2H3,(H2,24,26)
InChIKeyLAUBGGAYGAEBLO-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.96
Rot. Bonds9

About 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one

2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one (PubChem CID 118926007) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one
PubChem CID118926007
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one
SMILESCCCCC1(CC2CCCCC2)N=C(N)N(Cc2ccc(CNC)cc2)C1=O
InChIInChI=1S/C23H36N4O/c1-3-4-14-23(15-18-8-6-5-7-9-18)21(28)27(22(24)26-23)17-20-12-10-19(11-13-20)16-25-2/h10-13,18,25H,3-9,14-17H2,1-2H3,(H2,24,26)
InChIKeyLAUBGGAYGAEBLO-UHFFFAOYSA-N
XLogP3.96
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one?
The IUPAC name of 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one (CID 118926007) is 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one is CCCCC1(CC2CCCCC2)N=C(N)N(Cc2ccc(CNC)cc2)C1=O.
What is the InChIKey of 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one?
The InChIKey is LAUBGGAYGAEBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O/c1-3-4-14-23(15-18-8-6-5-7-9-18)21(28)27(22(24)26-23)17-20-12-10-19(11-13-20)16-25-2/h10-13,18,25H,3-9,14-17H2,1-2H3,(H2,24,26).
What are the key properties of 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one?
2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one has a molecular weight of 384.57 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-(methylaminomethyl)phenyl]methyl]imidazol-4-one is sourced from PubChem (CID 118926007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).