4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one

C16H17N3O2 — CID 114420896

IUPAC4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one
SMILESC#CC(C)N1C(=O)N=C(N)C12c1ccccc1OCC2C
InChIInChI=1S/C16H17N3O2/c1-4-11(3)19-15(20)18-14(17)16(19)10(2)9-21-13-8-6-5-7-12(13)16/h1,5-8,10-11H,9H2,2-3H3,(H2,17,18,20)
InChIKeyMJLYDHCRLJOLTK-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.72
Rot. Bonds1

About 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one

4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one (PubChem CID 114420896) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one.

Molecular Properties

Compound Name4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one
PubChem CID114420896
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one
SMILESC#CC(C)N1C(=O)N=C(N)C12c1ccccc1OCC2C
InChIInChI=1S/C16H17N3O2/c1-4-11(3)19-15(20)18-14(17)16(19)10(2)9-21-13-8-6-5-7-12(13)16/h1,5-8,10-11H,9H2,2-3H3,(H2,17,18,20)
InChIKeyMJLYDHCRLJOLTK-UHFFFAOYSA-N
XLogP1.72
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-amino-1'-but-3-yn-2-ylspiro[1,3-dihydroindene-2,5'-imidazole]-2'-one
CID 114420730
3-methyl-1'-(2-methylpropyl)spiro[2,3-dihydrochromene-4,5'-4H-imidazole]-2'-amine
CID 104524950
3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
CID 104524669
4-amino-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524420
4-amino-1-but-3-yn-2-yl-N,N-dimethyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
CID 114420842
4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one
CID 114420955
4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 114420743
4'-amino-1'-propan-2-ylspiro[2,3-dihydrothiochromene-4,5'-imidazole]-2'-one
CID 79968138
4-amino-1-but-3-yn-2-yl-8-ethyl-1,3-diazaspiro[4.6]undec-3-en-2-one
CID 114420905
2-[4-(1-aminoethyl)-3-methyl-2,3-dihydrochromen-4-yl]ethanol
CID 104524932
4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524636
1'-cyclopentyl-3-methylspiro[2,3-dihydrochromene-4,5'-4H-imidazole]-2'-amine
CID 104524957

Frequently Asked Questions

What is the IUPAC name of 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one?
The IUPAC name of 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one (CID 114420896) is 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one.
What is the SMILES notation for 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one?
The canonical SMILES for 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one is C#CC(C)N1C(=O)N=C(N)C12c1ccccc1OCC2C.
What is the InChIKey of 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one?
The InChIKey is MJLYDHCRLJOLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-4-11(3)19-15(20)18-14(17)16(19)10(2)9-21-13-8-6-5-7-12(13)16/h1,5-8,10-11H,9H2,2-3H3,(H2,17,18,20).
What are the key properties of 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one?
4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one has a molecular weight of 283.33 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-amino-1'-but-3-yn-2-yl-3-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one is sourced from PubChem (CID 114420896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).