5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one

C16H19N3O — CID 114420826

IUPAC5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1CC(C)c1ccccc1
InChIInChI=1S/C16H19N3O/c1-4-12(3)19-14(15(17)18-16(19)20)10-11(2)13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3,(H2,17,18,20)
InChIKeyRZZCJCRQGUEZHL-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.36
Rot. Bonds4

About 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one

5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one (PubChem CID 114420826) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one
PubChem CID114420826
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1CC(C)c1ccccc1
InChIInChI=1S/C16H19N3O/c1-4-12(3)19-14(15(17)18-16(19)20)10-11(2)13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3,(H2,17,18,20)
InChIKeyRZZCJCRQGUEZHL-UHFFFAOYSA-N
XLogP2.36
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one
CID 114420721
5-amino-3-but-3-yn-2-yl-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one
CID 114420859
5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one
CID 114420821
[(2S)-1-cyclopropylpropan-2-yl]benzene
CID 169109278
3,4-bis(2-phenylpropyl)oxolane-2,5-dione
CID 21344826
4-(2-phenylpropyl)piperidine-2,6-dione
CID 63156337
(3R)-3-phenylbutanal
CID 10877278
1-cyclopropyl-4-imino-5-(2-phenylpropyl)imidazolidin-2-one
CID 138388566
aniline;ethane;3-phenylbutanal
CID 172564179
(4S)-4-[(2R)-2-phenylpropyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59323844
1-phenylprop-2-ynyl methanesulfinate
CID 11805600
6-methyl-3-(2-phenylpropyl)-3,4,5,6-tetrahydro-1,8-naphthyridin-2-amine
CID 90697203

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one (CID 114420826) is 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1CC(C)c1ccccc1.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one?
The InChIKey is RZZCJCRQGUEZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-4-12(3)19-14(15(17)18-16(19)20)10-11(2)13-8-6-5-7-9-13/h1,5-9,11-12,14H,10H2,2-3H3,(H2,17,18,20).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one has a molecular weight of 269.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one is sourced from PubChem (CID 114420826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).