N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide

C17H20N2O3 — CID 166414212

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)NCC2=CCCOC2)cc1
InChIInChI=1S/C17H20N2O3/c1-3-16(20)19(2)15-8-6-14(7-9-15)17(21)18-11-13-5-4-10-22-12-13/h3,5-9H,1,4,10-12H2,2H3,(H,18,21)
InChIKeyJISVRYZBUVVDRZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.91
Rot. Bonds5

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide (PubChem CID 166414212) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
PubChem CID166414212
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)NCC2=CCCOC2)cc1
InChIInChI=1S/C17H20N2O3/c1-3-16(20)19(2)15-8-6-14(7-9-15)17(21)18-11-13-5-4-10-22-12-13/h3,5-9H,1,4,10-12H2,2H3,(H,18,21)
InChIKeyJISVRYZBUVVDRZ-UHFFFAOYSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[methyl(prop-2-enoyl)amino]-N-[3-(oxan-2-yl)prop-2-ynyl]benzamide
CID 167804608
N-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414201
N-[(3,4-dimethyl-6-oxo-1H-pyridazin-5-yl)methyl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414086
N-(2-ethoxy-2-phenylethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167935153
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
N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166414247
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413722
N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413920
4-[methyl(prop-2-enoyl)amino]-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]benzamide
CID 167938507
N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413861
N-(7-chloro-3,4-dihydro-2H-chromen-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414261

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide (CID 166414212) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide is C=CC(=O)N(C)c1ccc(C(=O)NCC2=CCCOC2)cc1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The InChIKey is JISVRYZBUVVDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-16(20)19(2)15-8-6-14(7-9-15)17(21)18-11-13-5-4-10-22-12-13/h3,5-9H,1,4,10-12H2,2H3,(H,18,21).
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide has a molecular weight of 300.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide is sourced from PubChem (CID 166414212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).