(5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone

C16H21N3O2 — CID 114542490

IUPAC(5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc3cc(N)ccc3o2)CC(C)N1C
InChIInChI=1S/C16H21N3O2/c1-10-8-19(9-11(2)18(10)3)16(20)15-7-12-6-13(17)4-5-14(12)21-15/h4-7,10-11H,8-9,17H2,1-3H3
InChIKeyYNDSSUHNKQAAOX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.18
Rot. Bonds1

About (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone

(5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone (PubChem CID 114542490) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
PubChem CID114542490
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc3cc(N)ccc3o2)CC(C)N1C
InChIInChI=1S/C16H21N3O2/c1-10-8-19(9-11(2)18(10)3)16(20)15-7-12-6-13(17)4-5-14(12)21-15/h4-7,10-11H,8-9,17H2,1-3H3
InChIKeyYNDSSUHNKQAAOX-UHFFFAOYSA-N
XLogP2.18
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-1-benzofuran-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 61101971
(5-amino-1-benzofuran-2-yl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102954915
4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888084
(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283899
(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403394
(5-bromofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662274
1-(5-amino-1-benzofuran-2-yl)ethanone
CID 3783367
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1-benzofuran-2-yl)methanone
CID 126790453
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
(5-fluoro-1-benzofuran-2-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 118763819
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
(4-amino-1-methylpyrrol-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114542489

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone (CID 114542490) is (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cc3cc(N)ccc3o2)CC(C)N1C.
What is the InChIKey of (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone?
The InChIKey is YNDSSUHNKQAAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-8-19(9-11(2)18(10)3)16(20)15-7-12-6-13(17)4-5-14(12)21-15/h4-7,10-11H,8-9,17H2,1-3H3.
What are the key properties of (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone?
(5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 114542490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).