5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one

C17H25NO2 — CID 4569333

IUPAC5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one
SMILESCCCCCCCNC1=CC(=O)CC(c2ccco2)C1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-9-18-15-11-14(12-16(19)13-15)17-8-7-10-20-17/h7-8,10,13-14,18H,2-6,9,11-12H2,1H3
InChIKeySUEFLJGSIPAUDW-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.17
Rot. Bonds8

About 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one

5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one (PubChem CID 4569333) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one
PubChem CID4569333
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one
SMILESCCCCCCCNC1=CC(=O)CC(c2ccco2)C1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-6-9-18-15-11-14(12-16(19)13-15)17-8-7-10-20-17/h7-8,10,13-14,18H,2-6,9,11-12H2,1H3
InChIKeySUEFLJGSIPAUDW-UHFFFAOYSA-N
XLogP4.17
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one?
The IUPAC name of 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one (CID 4569333) is 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one is CCCCCCCNC1=CC(=O)CC(c2ccco2)C1.
What is the InChIKey of 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one?
The InChIKey is SUEFLJGSIPAUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-3-4-5-6-9-18-15-11-14(12-16(19)13-15)17-8-7-10-20-17/h7-8,10,13-14,18H,2-6,9,11-12H2,1H3.
What are the key properties of 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one?
5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one has a molecular weight of 275.39 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 4569333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).