N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C19H26N2O4 — CID 67845545

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NC2CN3CCC2CC3)cc(OC)c1OC
InChIInChI=1S/C19H26N2O4/c1-23-16-10-13(11-17(24-2)19(16)25-3)4-5-18(22)20-15-12-21-8-6-14(15)7-9-21/h4-5,10-11,14-15H,6-9,12H2,1-3H3,(H,20,22)
InChIKeyFAJBLAMSABYLCA-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.94
Rot. Bonds6

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 67845545) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID67845545
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NC2CN3CCC2CC3)cc(OC)c1OC
InChIInChI=1S/C19H26N2O4/c1-23-16-10-13(11-17(24-2)19(16)25-3)4-5-18(22)20-15-12-21-8-6-14(15)7-9-21/h4-5,10-11,14-15H,6-9,12H2,1-3H3,(H,20,22)
InChIKeyFAJBLAMSABYLCA-UHFFFAOYSA-N
XLogP1.94
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 75303877
5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide
CID 73448077
(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
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 20613755
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17452538
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 90287761
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8855453
(E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7547320

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 67845545) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)NC2CN3CCC2CC3)cc(OC)c1OC.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is FAJBLAMSABYLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-23-16-10-13(11-17(24-2)19(16)25-3)4-5-18(22)20-15-12-21-8-6-14(15)7-9-21/h4-5,10-11,14-15H,6-9,12H2,1-3H3,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 346.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 67845545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).