(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

C16H18Cl2N2O — CID 20613755

IUPAC(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CN2CCC1CC2
InChIInChI=1S/C16H18Cl2N2O/c17-13-3-1-11(9-14(13)18)2-4-16(21)19-15-10-20-7-5-12(15)6-8-20/h1-4,9,12,15H,5-8,10H2,(H,19,21)/b4-2+/t15-/m0/s1
InChIKeyQOFOUEFCNYRQQX-OMDKTOEGSA-N
MW325.24 g/mol
LogP3.22
Rot. Bonds3

About (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 20613755) has the molecular formula C16H18Cl2N2O and a molecular weight of 325.24 g/mol. Its IUPAC name is (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID20613755
Molecular FormulaC16H18Cl2N2O
Molecular Weight325.24 g/mol
Exact Mass324.08
IUPAC Name(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CN2CCC1CC2
InChIInChI=1S/C16H18Cl2N2O/c17-13-3-1-11(9-14(13)18)2-4-16(21)19-15-10-20-7-5-12(15)6-8-20/h1-4,9,12,15H,5-8,10H2,(H,19,21)/b4-2+/t15-/m0/s1
InChIKeyQOFOUEFCNYRQQX-OMDKTOEGSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6073142
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 20613765
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide
CID 67845572
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67845545
(E)-3-(3,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264869
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3377513
(E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 127052625
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 3403410
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-6-fluoropyridine-2-carboxamide
CID 22243337

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 20613755) is (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CN2CCC1CC2.
What is the InChIKey of (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is QOFOUEFCNYRQQX-OMDKTOEGSA-N. The full InChI is InChI=1S/C16H18Cl2N2O/c17-13-3-1-11(9-14(13)18)2-4-16(21)19-15-10-20-7-5-12(15)6-8-20/h1-4,9,12,15H,5-8,10H2,(H,19,21)/b4-2+/t15-/m0/s1.
What are the key properties of (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 325.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 20613755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).