1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one

C13H20N2O2 — CID 20589740

IUPAC1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)N(Cc2ccoc2)C1=O
InChIInChI=1S/C13H20N2O2/c1-10-4-3-5-12(14-2)13(16)15(10)8-11-6-7-17-9-11/h6-7,9-10,12,14H,3-5,8H2,1-2H3
InChIKeyFHPHQXLAVCUESI-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.77
Rot. Bonds3

About 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one

1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one (PubChem CID 20589740) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one
PubChem CID20589740
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)N(Cc2ccoc2)C1=O
InChIInChI=1S/C13H20N2O2/c1-10-4-3-5-12(14-2)13(16)15(10)8-11-6-7-17-9-11/h6-7,9-10,12,14H,3-5,8H2,1-2H3
InChIKeyFHPHQXLAVCUESI-UHFFFAOYSA-N
XLogP1.77
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Methyl 4-({[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate
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2-[1-(3-furylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide
CID 16190902
1-Cyclohexyl-1-(furan-3-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 71868592
1-Cyclohexyl-3-ethyl-1-(furan-3-ylmethyl)urea
CID 71870681
N-Cyclohexyl-N-(furan-3-ylmethyl)acetamide
CID 71929849
2-[cyclohexyl(furan-3-ylmethyl)amino]-N-ethylacetamide
CID 71999688
(4R)-N,N-diethyl-4-(3-furoylamino)-1-methyl-L-prolinamide
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2-[6-(furan-3-ylmethylamino)-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl]-N,N-dimethylacetamide
CID 118742487
N-[(Furan-3-yl)methyl]icosa-5,8,11,14-tetraenamide
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CID 12074137

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one (CID 20589740) is 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one is CNC1CCCC(C)N(Cc2ccoc2)C1=O.
What is the InChIKey of 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one?
The InChIKey is FHPHQXLAVCUESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-4-3-5-12(14-2)13(16)15(10)8-11-6-7-17-9-11/h6-7,9-10,12,14H,3-5,8H2,1-2H3.
What are the key properties of 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one?
1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-ylmethyl)-7-methyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).