(E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide

C19H27N3O2 — CID 146100790

IUPAC(E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide
SMILESCCCC(=O)N1CCC(NC(=O)/C=C/CN(C)C)c2ccccc21
InChIInChI=1S/C19H27N3O2/c1-4-8-19(24)22-14-12-16(15-9-5-6-10-17(15)22)20-18(23)11-7-13-21(2)3/h5-7,9-11,16H,4,8,12-14H2,1-3H3,(H,20,23)/b11-7+
InChIKeyOKXNYFFOZBRUNU-YRNVUSSQSA-N
MW329.44 g/mol
LogP2.50
Rot. Bonds6

About (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide

(E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide (PubChem CID 146100790) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide
PubChem CID146100790
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide
SMILESCCCC(=O)N1CCC(NC(=O)/C=C/CN(C)C)c2ccccc21
InChIInChI=1S/C19H27N3O2/c1-4-8-19(24)22-14-12-16(15-9-5-6-10-17(15)22)20-18(23)11-7-13-21(2)3/h5-7,9-11,16H,4,8,12-14H2,1-3H3,(H,20,23)/b11-7+
InChIKeyOKXNYFFOZBRUNU-YRNVUSSQSA-N
XLogP2.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 71106683
3-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-1-ethyl-1-methylurea
CID 166185788
1-(3-ethyl-2,3-dihydroindol-1-yl)butan-1-one
CID 71107498
2-cyclobutyl-1-[4-(propylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 103161311
1-methyl-3-[1-(2-pyridin-4-ylacetyl)-3,4-dihydro-2H-quinolin-4-yl]urea
CID 18337515
N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)propanamide
CID 110751361
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)acetamide
CID 110603917
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
CID 104537335
5-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-5-oxo-N-propylpentanamide
CID 97305910
1-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 63235305
2-anilino-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 119733412
2-(ethylamino)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 113266315

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide (CID 146100790) is (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide is CCCC(=O)N1CCC(NC(=O)/C=C/CN(C)C)c2ccccc21.
What is the InChIKey of (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide?
The InChIKey is OKXNYFFOZBRUNU-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-8-19(24)22-14-12-16(15-9-5-6-10-17(15)22)20-18(23)11-7-13-21(2)3/h5-7,9-11,16H,4,8,12-14H2,1-3H3,(H,20,23)/b11-7+.
What are the key properties of (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide?
(E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide has a molecular weight of 329.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-butanoyl-3,4-dihydro-2H-quinolin-4-yl)-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146100790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).