(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C16H20N2O3 — CID 107403394

IUPAC(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc3cc(N)ccc3o2)CC1
InChIInChI=1S/C16H20N2O3/c1-16(20)5-2-7-18(8-6-16)15(19)14-10-11-9-12(17)3-4-13(11)21-14/h3-4,9-10,20H,2,5-8,17H2,1H3
InChIKeyBMWYTLXKKBINRQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.39
Rot. Bonds1

About (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107403394) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107403394
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc3cc(N)ccc3o2)CC1
InChIInChI=1S/C16H20N2O3/c1-16(20)5-2-7-18(8-6-16)15(19)14-10-11-9-12(17)3-4-13(11)21-14/h3-4,9-10,20H,2,5-8,17H2,1H3
InChIKeyBMWYTLXKKBINRQ-UHFFFAOYSA-N
XLogP2.39
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 107406227
(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283899
4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888084
azetidin-1-yl-(5-propan-2-yl-1-benzofuran-2-yl)methanone
CID 176932569
(5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114542490
(5-amino-1-benzofuran-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 61101971
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(3-aminophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81095901
(5-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096342
[4-(aminomethyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403497
(5-amino-2-methyl-3-pyridinyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403445
(2-hydrazinyl-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107408587

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107403394) is (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2cc3cc(N)ccc3o2)CC1.
What is the InChIKey of (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is BMWYTLXKKBINRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(20)5-2-7-18(8-6-16)15(19)14-10-11-9-12(17)3-4-13(11)21-14/h3-4,9-10,20H,2,5-8,17H2,1H3.
What are the key properties of (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 288.35 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107403394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).