4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide

C19H22N2O3 — CID 167804608

IUPAC4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)NCC#CC2CCCCO2)cc1
InChIInChI=1S/C19H22N2O3/c1-3-18(22)21(2)16-11-9-15(10-12-16)19(23)20-13-6-8-17-7-4-5-14-24-17/h3,9-12,17H,1,4-5,7,13-14H2,2H3,(H,20,23)
InChIKeyYIJBWBQXHADXKD-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.14
Rot. Bonds4

About 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide

4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide (PubChem CID 167804608) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide
PubChem CID167804608
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)NCC#CC2CCCCO2)cc1
InChIInChI=1S/C19H22N2O3/c1-3-18(22)21(2)16-11-9-15(10-12-16)19(23)20-13-6-8-17-7-4-5-14-24-17/h3,9-12,17H,1,4-5,7,13-14H2,2H3,(H,20,23)
InChIKeyYIJBWBQXHADXKD-UHFFFAOYSA-N
XLogP2.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[3-(oxan-2-yl)prop-2-ynyl]furan-2-carboxamide
CID 138022288
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414212
3,5-dimethyl-N-[3-(oxan-2-yl)prop-2-ynyl]pyridine-2-carboxamide
CID 138022277
N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414086
N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413920
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167898934
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414099
4-[methyl(prop-2-enoyl)amino]-N-(6-oxo-7-azaspiro[3.5]nonan-9-yl)benzamide
CID 166413839
4-[methyl-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-prop-2-enylbenzamide
CID 97109915
N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167743148
N-[2-[[4-(dimethylamino)benzoyl]amino]ethyl]oxolane-2-carboxamide
CID 108542472
4-[methyl(prop-2-enoyl)amino]-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]benzamide
CID 167938507

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide?
The IUPAC name of 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide (CID 167804608) is 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide.
What is the SMILES notation for 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide?
The canonical SMILES for 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide is C=CC(=O)N(C)c1ccc(C(=O)NCC#CC2CCCCO2)cc1.
What is the InChIKey of 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide?
The InChIKey is YIJBWBQXHADXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-18(22)21(2)16-11-9-15(10-12-16)19(23)20-13-6-8-17-7-4-5-14-24-17/h3,9-12,17H,1,4-5,7,13-14H2,2H3,(H,20,23).
What are the key properties of 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide?
4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide has a molecular weight of 326.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide is sourced from PubChem (CID 167804608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).