N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

C20H20Cl2N2O2 — CID 3377513

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC1CN2CCC1CC2
InChIInChI=1S/C20H20Cl2N2O2/c21-16-3-1-2-15(20(16)22)18-6-4-14(26-18)5-7-19(25)23-17-12-24-10-8-13(17)9-11-24/h1-7,13,17H,8-12H2,(H,23,25)
InChIKeyDPKJHSRBGKEYME-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.48
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3377513) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID3377513
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC1CN2CCC1CC2
InChIInChI=1S/C20H20Cl2N2O2/c21-16-3-1-2-15(20(16)22)18-6-4-14(26-18)5-7-19(25)23-17-12-24-10-8-13(17)9-11-24/h1-7,13,17H,8-12H2,(H,23,25)
InChIKeyDPKJHSRBGKEYME-UHFFFAOYSA-N
XLogP4.48
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 4566683
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 3507107
(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6073142
(E)-N-carbamothioyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 132591100
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 94034259
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 20613755
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17319511
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 3996225
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 4528607
N-(2,5-dichlorophenyl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3673672
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 4238974
3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 3124816

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 3377513) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is DPKJHSRBGKEYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c21-16-3-1-2-15(20(16)22)18-6-4-14(26-18)5-7-19(25)23-17-12-24-10-8-13(17)9-11-24/h1-7,13,17H,8-12H2,(H,23,25).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 391.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3377513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).