N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide

C18H22N2O3 — CID 166413920

IUPACN-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC#CCC(CCOC)NC(=O)c1ccc(N(C)C(=O)C=C)cc1
InChIInChI=1S/C18H22N2O3/c1-5-7-15(12-13-23-4)19-18(22)14-8-10-16(11-9-14)20(3)17(21)6-2/h1,6,8-11,15H,2,7,12-13H2,3-4H3,(H,19,22)
InChIKeyZGWUFNFDVLILNV-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.99
Rot. Bonds8

About N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide

N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide (PubChem CID 166413920) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide.

Molecular Properties

Compound NameN-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
PubChem CID166413920
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC NameN-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC#CCC(CCOC)NC(=O)c1ccc(N(C)C(=O)C=C)cc1
InChIInChI=1S/C18H22N2O3/c1-5-7-15(12-13-23-4)19-18(22)14-8-10-16(11-9-14)20(3)17(21)6-2/h1,6,8-11,15H,2,7,12-13H2,3-4H3,(H,19,22)
InChIKeyZGWUFNFDVLILNV-UHFFFAOYSA-N
XLogP1.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.99
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

N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414099
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413722
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167898934
N-(3-chloro-2-methoxyphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413859
N-(3-cyano-4-methoxyphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167804046
N-(2-ethoxy-2-phenylethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167935153
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide
CID 115647299
4-(dimethylamino)-N-(1-methoxypropan-2-yl)benzamide
CID 2904147
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414212
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide
CID 167804608
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

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The IUPAC name of N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide (CID 166413920) is N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide.
What is the SMILES notation for N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The canonical SMILES for N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide is C#CCC(CCOC)NC(=O)c1ccc(N(C)C(=O)C=C)cc1.
What is the InChIKey of N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The InChIKey is ZGWUFNFDVLILNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-7-15(12-13-23-4)19-18(22)14-8-10-16(11-9-14)20(3)17(21)6-2/h1,6,8-11,15H,2,7,12-13H2,3-4H3,(H,19,22).
What are the key properties of N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide?
N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide has a molecular weight of 314.39 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide is sourced from PubChem (CID 166413920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).