2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one

C25H39N3O2 — CID 58425116

IUPAC2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one
SMILESCCCCCC(=O)CCc1ccc(CN2C(=O)C(CCCC)(C(C)C)N=C2N)cc1
InChIInChI=1S/C25H39N3O2/c1-5-7-9-10-22(29)16-15-20-11-13-21(14-12-20)18-28-23(30)25(19(3)4,17-8-6-2)27-24(28)26/h11-14,19H,5-10,15-18H2,1-4H3,(H2,26,27)
InChIKeyZLUHYRFBWNXXQQ-UHFFFAOYSA-N
MW413.61 g/mol
LogP5.01
Rot. Bonds13

About 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one

2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one (PubChem CID 58425116) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one
PubChem CID58425116
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one
SMILESCCCCCC(=O)CCc1ccc(CN2C(=O)C(CCCC)(C(C)C)N=C2N)cc1
InChIInChI=1S/C25H39N3O2/c1-5-7-9-10-22(29)16-15-20-11-13-21(14-12-20)18-28-23(30)25(19(3)4,17-8-6-2)27-24(28)26/h11-14,19H,5-10,15-18H2,1-4H3,(H2,26,27)
InChIKeyZLUHYRFBWNXXQQ-UHFFFAOYSA-N
XLogP5.01
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one
CID 58425145
2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one
CID 58425391
1-(4-aminophenyl)nonan-3-one
CID 116605500
2-amino-5-methyl-5-(2-methylpropyl)-3-[[4-(2-oxo-4-phenylbutyl)phenyl]methyl]imidazol-4-one
CID 58425126
2-amino-3-[(3-chlorophenyl)methyl]-5-methyl-5-(3-oxo-6-phenylhexyl)imidazol-4-one
CID 58425289
N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide
CID 58425206
1-(4-methylphenyl)dodecan-3-one
CID 105086419
3-[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]-N-methyl-N-(2-phenylethyl)propanamide
CID 58425093
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
2-amino-3-[(4-ethylphenyl)methyl]-5,5-dimethylimidazol-4-one
CID 145459681
2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-[2-(4-pentylphenyl)sulfonylethyl]phenyl]methyl]imidazol-4-one
CID 70118336

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one?
The IUPAC name of 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one (CID 58425116) is 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one.
What is the SMILES notation for 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one?
The canonical SMILES for 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one is CCCCCC(=O)CCc1ccc(CN2C(=O)C(CCCC)(C(C)C)N=C2N)cc1.
What is the InChIKey of 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one?
The InChIKey is ZLUHYRFBWNXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-5-7-9-10-22(29)16-15-20-11-13-21(14-12-20)18-28-23(30)25(19(3)4,17-8-6-2)27-24(28)26/h11-14,19H,5-10,15-18H2,1-4H3,(H2,26,27).
What are the key properties of 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one?
2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one has a molecular weight of 413.61 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one is sourced from PubChem (CID 58425116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).