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

C14H22N2O2 — CID 20589739

IUPAC1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(Cc2ccoc2)C1=O
InChIInChI=1S/C14H22N2O2/c1-14(2)7-4-5-12(15-3)13(17)16(14)9-11-6-8-18-10-11/h6,8,10,12,15H,4-5,7,9H2,1-3H3
InChIKeyPCVJFHAWOASFMV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.16
Rot. Bonds3

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

1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 20589739) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one
PubChem CID20589739
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(Cc2ccoc2)C1=O
InChIInChI=1S/C14H22N2O2/c1-14(2)7-4-5-12(15-3)13(17)16(14)9-11-6-8-18-10-11/h6,8,10,12,15H,4-5,7,9H2,1-3H3
InChIKeyPCVJFHAWOASFMV-UHFFFAOYSA-N
XLogP2.16
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Furoyl-l-leucylglycinamide
CID 166630178
2-[cyclohexyl(furan-3-ylmethyl)amino]-N-ethylacetamide
CID 71999688
(4R)-N,N-diethyl-4-(3-furoylamino)-1-methyl-L-prolinamide
CID 72875045
8-(Furan-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one
CID 97494180
2-[6-(furan-3-ylmethylamino)-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl]-N,N-dimethylacetamide
CID 118742487
(4R)-4-[(cyclopentylcarbonyl)amino]-N,N-diethyl-1-(3-furylmethyl)-L-prolinamide
CID 72853308
N-[(7-Oxoazepan-2-YL)methyl]furan-3-carboxamide
CID 110196443
N-[1-oxo-1-(propylamino)propan-2-yl]furan-3-carboxamide
CID 45859689
N~1~-(3-furylmethyl)-N~1~,N~2~-dimethyl-N~2~-piperidin-4-ylglycinamide
CID 77082351
2-amino-N-ethyl-N-(furan-3-ylmethyl)butanamide
CID 86784230
2-amino-N-ethyl-N-(furan-3-ylmethyl)pentanamide
CID 86784232
(2S)-2-amino-N-ethyl-N-(furan-3-ylmethyl)-3-methylbutanamide
CID 86784234

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one (CID 20589739) is 1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one is CNC1CCCC(C)(C)N(Cc2ccoc2)C1=O.
What is the InChIKey of 1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is PCVJFHAWOASFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2)7-4-5-12(15-3)13(17)16(14)9-11-6-8-18-10-11/h6,8,10,12,15H,4-5,7,9H2,1-3H3.
What are the key properties of 1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one?
1-(furan-3-ylmethyl)-7,7-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.16, 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)-7,7-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).