2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide

C18H24N2O3 — CID 110131956

IUPAC2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCOCC(Cc2ccc3ccoc3c2)C1
InChIInChI=1S/C18H24N2O3/c1-19(2)18(21)12-20-6-8-22-13-15(11-20)9-14-3-4-16-5-7-23-17(16)10-14/h3-5,7,10,15H,6,8-9,11-13H2,1-2H3
InChIKeyISNCZYYVDXLLTE-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.01
Rot. Bonds4

About 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide

2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide (PubChem CID 110131956) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide
PubChem CID110131956
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCOCC(Cc2ccc3ccoc3c2)C1
InChIInChI=1S/C18H24N2O3/c1-19(2)18(21)12-20-6-8-22-13-15(11-20)9-14-3-4-16-5-7-23-17(16)10-14/h3-5,7,10,15H,6,8-9,11-13H2,1-2H3
InChIKeyISNCZYYVDXLLTE-UHFFFAOYSA-N
XLogP2.01
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetamido-5-methoxyphenyl)-2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetamide
CID 129454398
6-(1-benzofuran-6-ylmethyl)-4-[(2-methylpyrazol-3-yl)methyl]-1,4-oxazepane
CID 110111798
4-[2-[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 124980117
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110132059
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 125016667
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150622
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124975681
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 110150956
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone
CID 125004933
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 124961912
2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid
CID 102604213

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide (CID 110131956) is 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCOCC(Cc2ccc3ccoc3c2)C1.
What is the InChIKey of 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide?
The InChIKey is ISNCZYYVDXLLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-19(2)18(21)12-20-6-8-22-13-15(11-20)9-14-3-4-16-5-7-23-17(16)10-14/h3-5,7,10,15H,6,8-9,11-13H2,1-2H3.
What are the key properties of 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide?
2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide has a molecular weight of 316.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 110131956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).