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

C14H15N3O2 — CID 114420923

IUPAC5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccccc1OC
InChIInChI=1S/C14H15N3O2/c1-4-9(2)17-12(13(15)16-14(17)18)10-7-5-6-8-11(10)19-3/h1,5-9,12H,2-3H3,(H2,15,16,18)
InChIKeyAKFJTRXKRXKGQH-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.55
Rot. Bonds3

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

5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one (PubChem CID 114420923) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one
PubChem CID114420923
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccccc1OC
InChIInChI=1S/C14H15N3O2/c1-4-9(2)17-12(13(15)16-14(17)18)10-7-5-6-8-11(10)19-3/h1,5-9,12H,2-3H3,(H2,15,16,18)
InChIKeyAKFJTRXKRXKGQH-UHFFFAOYSA-N
XLogP1.55
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(difluoromethoxy)phenyl]-4H-imidazol-2-one
CID 114420658
5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one
CID 114420980
5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one
CID 114420821
5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one
CID 114420721
5-amino-3-ethyl-4-(2-methoxyphenyl)-4H-imidazol-2-one
CID 79967269
5-amino-3-but-3-yn-2-yl-4-(3-chlorophenyl)-4H-imidazol-2-one
CID 114420954
5-amino-4-(2,5-dimethoxyphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967027
5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one
CID 114420826
5-amino-4-(2,3-dimethoxyphenyl)-3-methyl-4H-imidazol-2-one
CID 79959271
5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
CID 79968099
5-amino-4-(4-fluorophenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967494
5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 79972184

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one (CID 114420923) is 5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1ccccc1OC.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one?
The InChIKey is AKFJTRXKRXKGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-4-9(2)17-12(13(15)16-14(17)18)10-7-5-6-8-11(10)19-3/h1,5-9,12H,2-3H3,(H2,15,16,18).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one has a molecular weight of 257.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one is sourced from PubChem (CID 114420923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).