(Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide

C15H24N2O3 — CID 145077046

IUPAC(Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide
SMILESCC1CN(C(=O)CCCCCN(C)C(=O)/C=C\C=O)C1
InChIInChI=1S/C15H24N2O3/c1-13-11-17(12-13)15(20)7-4-3-5-9-16(2)14(19)8-6-10-18/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3/b8-6-
InChIKeyBHSIKAQHSXCTAI-VURMDHGXSA-N
MW280.37 g/mol
LogP1.24
Rot. Bonds8

About (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide

(Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide (PubChem CID 145077046) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide
PubChem CID145077046
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide
SMILESCC1CN(C(=O)CCCCCN(C)C(=O)/C=C\C=O)C1
InChIInChI=1S/C15H24N2O3/c1-13-11-17(12-13)15(20)7-4-3-5-9-16(2)14(19)8-6-10-18/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3/b8-6-
InChIKeyBHSIKAQHSXCTAI-VURMDHGXSA-N
XLogP1.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
CID 177148979
N-methyl-N-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]acetamide
CID 170620733
(3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 134388484
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 106668453
5-bromo-1-(3,5-dimethylpiperidin-1-yl)pentan-1-one
CID 107907086
1-(4-acetylpiperazin-1-yl)-6-(dimethylamino)hexan-1-one;ethane
CID 165146140
(E)-N-methyl-N-(6-piperidin-1-ylhexyl)but-2-enamide
CID 110459787
1-(3-hydroxy-4-methylpiperidin-1-yl)decan-1-one
CID 103900332
N-[6-(3-hydroxy-4-propan-2-ylpyrrolidin-1-yl)-6-oxohexyl]formamide
CID 147227422

Frequently Asked Questions

What is the IUPAC name of (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide?
The IUPAC name of (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide (CID 145077046) is (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide?
The canonical SMILES for (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide is CC1CN(C(=O)CCCCCN(C)C(=O)/C=C\C=O)C1.
What is the InChIKey of (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide?
The InChIKey is BHSIKAQHSXCTAI-VURMDHGXSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-13-11-17(12-13)15(20)7-4-3-5-9-16(2)14(19)8-6-10-18/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3/b8-6-.
What are the key properties of (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide?
(Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide has a molecular weight of 280.37 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide is sourced from PubChem (CID 145077046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).