2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

C20H27NO2 — CID 3698531

IUPAC2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(NC1CCCC1Cc1ccco1)=C1C(=O)CC2C1C2(C)C
InChIInChI=1S/C20H27NO2/c1-12(18-17(22)11-15-19(18)20(15,2)3)21-16-8-4-6-13(16)10-14-7-5-9-23-14/h5,7,9,13,15-16,19,21H,4,6,8,10-11H2,1-3H3
InChIKeyOUDJFFXQVMRUTG-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.10
Rot. Bonds4

About 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (PubChem CID 3698531) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
PubChem CID3698531
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(NC1CCCC1Cc1ccco1)=C1C(=O)CC2C1C2(C)C
InChIInChI=1S/C20H27NO2/c1-12(18-17(22)11-15-19(18)20(15,2)3)21-16-8-4-6-13(16)10-14-7-5-9-23-14/h5,7,9,13,15-16,19,21H,4,6,8,10-11H2,1-3H3
InChIKeyOUDJFFXQVMRUTG-UHFFFAOYSA-N
XLogP4.10
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one with MolForge

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Related Compounds

N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxan-4-amine
CID 4209474
5-(Furan-2-yl)-3-(heptylamino)cyclohex-2-en-1-one
CID 4569333
5-(2-Furyl)-3-(isobutylamino)-2-cyclohexen-1-one
CID 2901459
N-ethyl-3-(furan-2-yl)-4-phenylbutan-1-amine
CID 5149078
Cambridge id 5780707
CID 3692308
1-(furan-2-yl)-N-(2-phenylethyl)pentan-3-amine
CID 172459496
N-(2-cyclohexylethyl)-1-(furan-2-yl)pentan-3-amine
CID 172465859
1-Furyl-2-ethyl-3-methylaminopropane
CID 62998864
2-(2-Furylmethyl)cyclohexyl(cyclopentyl)amine
CID 129739728
1-(2-Furyl)-3-acetamido-4,4-dimethylpentane
CID 129788248
3-(4-fluorophenyl)-N-[4-(furan-2-yl)butan-2-yl]cyclobutan-1-amine
CID 43634566
3-(3-fluorophenyl)-N-[4-(furan-2-yl)butan-2-yl]cyclobutan-1-amine
CID 43634569

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (CID 3698531) is 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is CC(NC1CCCC1Cc1ccco1)=C1C(=O)CC2C1C2(C)C.
What is the InChIKey of 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The InChIKey is OUDJFFXQVMRUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-12(18-17(22)11-15-19(18)20(15,2)3)21-16-8-4-6-13(16)10-14-7-5-9-23-14/h5,7,9,13,15-16,19,21H,4,6,8,10-11H2,1-3H3.
What are the key properties of 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one has a molecular weight of 313.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 3698531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).