2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide

C13H20N3O+ — CID 175239345

IUPAC2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCNCC[n+]1ccccc1
InChIInChI=1S/C13H19N3O/c1-12(2)13(17)15-7-6-14-8-11-16-9-4-3-5-10-16/h3-5,9-10,14H,1,6-8,11H2,2H3/p+1
InChIKeyNIMDKIRQDDWIKM-UHFFFAOYSA-O
MW234.32 g/mol
LogP0.26
Rot. Bonds7

About 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide

2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide (PubChem CID 175239345) has the molecular formula C13H20N3O+ and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide
PubChem CID175239345
Molecular FormulaC13H20N3O+
Molecular Weight234.32 g/mol
Exact Mass234.16
IUPAC Name2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCNCC[n+]1ccccc1
InChIInChI=1S/C13H19N3O/c1-12(2)13(17)15-7-6-14-8-11-16-9-4-3-5-10-16/h3-5,9-10,14H,1,6-8,11H2,2H3/p+1
InChIKeyNIMDKIRQDDWIKM-UHFFFAOYSA-O
XLogP0.26
TPSA45.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-hydroxyethylamino)ethyl]-2-methylprop-2-enamide
CID 87508731
ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide
CID 156729891
N-[2-(2-methoxyethylamino)ethyl]-2-methylprop-2-enamide
CID 123448729
N-[2-[2-[2-[2-(methanesulfonamido)ethylamino]ethylamino]ethylamino]ethyl]-2-methylprop-2-enamide
CID 139973185
ethane;2-methyl-N-[2-(methylamino)ethyl]prop-2-enamide
CID 145071357
2-methyl-N-[2-(N-phenylanilino)ethyl]prop-2-enamide
CID 68579167
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
2-methyl-N-[6-(propylamino)hexyl]prop-2-enamide
CID 18464100
N-[3-[acetyl(chloro)amino]propyl]-2-methylprop-2-enamide
CID 87932132
2-methyl-N-[3-(methylideneamino)propyl]prop-2-enamide
CID 118147374

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide (CID 175239345) is 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide is C=C(C)C(=O)NCCNCC[n+]1ccccc1.
What is the InChIKey of 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide?
The InChIKey is NIMDKIRQDDWIKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O/c1-12(2)13(17)15-7-6-14-8-11-16-9-4-3-5-10-16/h3-5,9-10,14H,1,6-8,11H2,2H3/p+1.
What are the key properties of 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide?
2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide has a molecular weight of 234.32 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 175239345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).