N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide

C13H16N2O2 — CID 12030798

IUPACN-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
SMILESCC(=O)/C(=C/N(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-10(16)12(9-15(2)3)14-13(17)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,14,17)/b12-9-
InChIKeyKHSITIAAQMYOBR-XFXZXTDPSA-N
MW232.28 g/mol
LogP1.41
Rot. Bonds4

About N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide

N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide (PubChem CID 12030798) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
PubChem CID12030798
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
SMILESCC(=O)/C(=C/N(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-10(16)12(9-15(2)3)14-13(17)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,14,17)/b12-9-
InChIKeyKHSITIAAQMYOBR-XFXZXTDPSA-N
XLogP1.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.41
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

(E)-2-benzamidobut-2-enoic acid
CID 15472529
ethane;N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]benzamide
CID 145162824
methyl (E)-2-benzamido-3-(N-phenylanilino)prop-2-enoate
CID 66987424
4-fluoroaniline;methyl (E)-2-benzamido-3-(dimethylamino)prop-2-enoate;methyl (E)-2-benzamido-3-(4-fluoroanilino)prop-2-enoate
CID 158850152
N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide
CID 23247291
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5369515
N-methylbenzamide
CID 11954
N-[(E)-3-(dimethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6244466
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
dimethyl (6Z)-2,7-dibenzamidoocta-2,4,6-trienedioate;2,2-dimethylpropane;methyl (2Z)-2-benzamido-5-methylhexa-2,4-dienoate
CID 158516534
N-[(E)-N-(dimethylamino)-C-ethenylcarbonimidoyl]benzamide
CID 135603698

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide (CID 12030798) is N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide is CC(=O)/C(=C/N(C)C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide?
The InChIKey is KHSITIAAQMYOBR-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(16)12(9-15(2)3)14-13(17)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,14,17)/b12-9-.
What are the key properties of N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide?
N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide has a molecular weight of 232.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide is sourced from PubChem (CID 12030798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).