N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide

C19H27N2O+ — CID 174853218

IUPACN-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide
SMILESC=CC[N+]12CCC(CC1)CC2C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C19H26N2O/c1-4-10-21-11-8-16(9-12-21)13-17(21)19(22)20-18-14(2)6-5-7-15(18)3/h4-7,16-17H,1,8-13H2,2-3H3/p+1
InChIKeyOHCJRDFNRWSWLQ-UHFFFAOYSA-O
MW299.44 g/mol
LogP3.43
Rot. Bonds4

About N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide

N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 174853218) has the molecular formula C19H27N2O+ and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide
PubChem CID174853218
Molecular FormulaC19H27N2O+
Molecular Weight299.44 g/mol
Exact Mass299.21
IUPAC NameN-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide
SMILESC=CC[N+]12CCC(CC1)CC2C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C19H26N2O/c1-4-10-21-11-8-16(9-12-21)13-17(21)19(22)20-18-14(2)6-5-7-15(18)3/h4-7,16-17H,1,8-13H2,2-3H3/p+1
InChIKeyOHCJRDFNRWSWLQ-UHFFFAOYSA-O
XLogP3.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide 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

methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate
CID 171053660
N-(2,6-dimethylphenyl)but-3-enamide
CID 90820575
(1R,5S)-N-(2,6-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 51544633
2-N-cyclopropyl-1-N-(2,6-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109130915
[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate
CID 142391564
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
4-N-(2,6-dimethylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150290
N-(2,6-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110857554
N-(2,6-dimethylphenyl)-2-(hydroxymethyl)cyclohexane-1-carboxamide
CID 82121754
1-N-tert-butyl-2-N-(2,6-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109139597
N-(2,6-dimethylphenyl)oxolane-2-carboxamide
CID 3155119
[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate
CID 156733770

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide (CID 174853218) is N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide is C=CC[N+]12CCC(CC1)CC2C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is OHCJRDFNRWSWLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O/c1-4-10-21-11-8-16(9-12-21)13-17(21)19(22)20-18-14(2)6-5-7-15(18)3/h4-7,16-17H,1,8-13H2,2-3H3/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide?
N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 174853218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).