5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide

C12H17N4O2+ — CID 163886350

IUPAC5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide
SMILESCN(C)CC=CC(=O)Nc1ccc(C(N)=O)[nH+]c1
InChIInChI=1S/C12H16N4O2/c1-16(2)7-3-4-11(17)15-9-5-6-10(12(13)18)14-8-9/h3-6,8H,7H2,1-2H3,(H2,13,18)(H,15,17)/p+1
InChIKeyPXQRXYKHJBYPLF-UHFFFAOYSA-O
MW249.29 g/mol
LogP-0.34
Rot. Bonds5

About 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide

5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide (PubChem CID 163886350) has the molecular formula C12H17N4O2+ and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide
PubChem CID163886350
Molecular FormulaC12H17N4O2+
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide
SMILESCN(C)CC=CC(=O)Nc1ccc(C(N)=O)[nH+]c1
InChIInChI=1S/C12H16N4O2/c1-16(2)7-3-4-11(17)15-9-5-6-10(12(13)18)14-8-9/h3-6,8H,7H2,1-2H3,(H2,13,18)(H,15,17)/p+1
InChIKeyPXQRXYKHJBYPLF-UHFFFAOYSA-O
XLogP-0.34
TPSA89.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
(E)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide
CID 176557413
(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide
CID 172614120
N-cyclohexyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 135141538
5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid
CID 138491249
N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide
CID 157374982
(E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide
CID 134827866
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide (CID 163886350) is 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide is CN(C)CC=CC(=O)Nc1ccc(C(N)=O)[nH+]c1.
What is the InChIKey of 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide?
The InChIKey is PXQRXYKHJBYPLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4O2/c1-16(2)7-3-4-11(17)15-9-5-6-10(12(13)18)14-8-9/h3-6,8H,7H2,1-2H3,(H2,13,18)(H,15,17)/p+1.
What are the key properties of 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide?
5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide has a molecular weight of 249.29 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 163886350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).