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

C17H22N2O2 — CID 65283899

IUPAC(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc3cc(N)ccc3o2)CC1
InChIInChI=1S/C17H22N2O2/c1-17(2)6-3-8-19(9-7-17)16(20)15-11-12-10-13(18)4-5-14(12)21-15/h4-5,10-11H,3,6-9,18H2,1-2H3
InChIKeyLZDNISSSDGSFFX-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.67
Rot. Bonds1

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

(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 65283899) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID65283899
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc3cc(N)ccc3o2)CC1
InChIInChI=1S/C17H22N2O2/c1-17(2)6-3-8-19(9-7-17)16(20)15-11-12-10-13(18)4-5-14(12)21-15/h4-5,10-11H,3,6-9,18H2,1-2H3
InChIKeyLZDNISSSDGSFFX-UHFFFAOYSA-N
XLogP3.67
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone (CID 65283899) is (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2cc3cc(N)ccc3o2)CC1.
What is the InChIKey of (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is LZDNISSSDGSFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2)6-3-8-19(9-7-17)16(20)15-11-12-10-13(18)4-5-14(12)21-15/h4-5,10-11H,3,6-9,18H2,1-2H3.
What are the key properties of (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 286.38 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 65283899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).