2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one

C26H31N3O2 — CID 58425145

IUPAC2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one
SMILESCCCCCC(=O)CCc1ccc(CN2C(=O)C3(CCc4ccccc43)N=C2N)cc1
InChIInChI=1S/C26H31N3O2/c1-2-3-4-8-22(30)15-14-19-10-12-20(13-11-19)18-29-24(31)26(28-25(29)27)17-16-21-7-5-6-9-23(21)26/h5-7,9-13H,2-4,8,14-18H2,1H3,(H2,27,28)
InChIKeyKEJHXCDUTAREDU-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.27
Rot. Bonds9

About 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one

2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one (PubChem CID 58425145) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one
PubChem CID58425145
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one
SMILESCCCCCC(=O)CCc1ccc(CN2C(=O)C3(CCc4ccccc43)N=C2N)cc1
InChIInChI=1S/C26H31N3O2/c1-2-3-4-8-22(30)15-14-19-10-12-20(13-11-19)18-29-24(31)26(28-25(29)27)17-16-21-7-5-6-9-23(21)26/h5-7,9-13H,2-4,8,14-18H2,1H3,(H2,27,28)
InChIKeyKEJHXCDUTAREDU-UHFFFAOYSA-N
XLogP4.27
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.27
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-5-butyl-3-[[4-(3-oxooctyl)phenyl]methyl]-5-propan-2-ylimidazol-4-one
CID 58425116
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-3-[(3-chlorophenyl)methyl]-5-methyl-5-(3-oxo-6-phenylhexyl)imidazol-4-one
CID 58425289
1-(4-methylphenyl)dodecan-3-one
CID 105086419
2-amino-5-methyl-5-(2-methylpropyl)-3-[[3-(2-oxohexyl)phenyl]methyl]imidazol-4-one
CID 58425166
2'-amino-3'-benzyl-2-tert-butylspiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazole]-4'-one
CID 118033047
N-[[4-[[2-amino-4-(3-bromophenyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide
CID 58425038
1-pentyl-N-propyl-2,3-dihydroindene-1-carboxamide
CID 54171569
N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide
CID 58425206
3-[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]-N-methyl-N-(2-phenylethyl)propanamide
CID 58425093
2-amino-3-[(4-ethylphenyl)methyl]-5,5-dimethylimidazol-4-one
CID 145459681

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one (CID 58425145) is 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one is CCCCCC(=O)CCc1ccc(CN2C(=O)C3(CCc4ccccc43)N=C2N)cc1.
What is the InChIKey of 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one?
The InChIKey is KEJHXCDUTAREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-2-3-4-8-22(30)15-14-19-10-12-20(13-11-19)18-29-24(31)26(28-25(29)27)17-16-21-7-5-6-9-23(21)26/h5-7,9-13H,2-4,8,14-18H2,1H3,(H2,27,28).
What are the key properties of 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one?
2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one has a molecular weight of 417.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-3'-[[4-(3-oxooctyl)phenyl]methyl]spiro[1,2-dihydroindene-3,5'-imidazole]-4'-one is sourced from PubChem (CID 58425145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).