N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide

C21H22N2O4 — CID 166413957

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N(C)CC2COc3ccccc3O2)cc1
InChIInChI=1S/C21H22N2O4/c1-4-20(24)23(3)16-11-9-15(10-12-16)21(25)22(2)13-17-14-26-18-7-5-6-8-19(18)27-17/h4-12,17H,1,13-14H2,2-3H3
InChIKeyYLZZBRWVKCAQHZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.75
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide (PubChem CID 166413957) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
PubChem CID166413957
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N(C)CC2COc3ccccc3O2)cc1
InChIInChI=1S/C21H22N2O4/c1-4-20(24)23(3)16-11-9-15(10-12-16)21(25)22(2)13-17-14-26-18-7-5-6-8-19(18)27-17/h4-12,17H,1,13-14H2,2-3H3
InChIKeyYLZZBRWVKCAQHZ-UHFFFAOYSA-N
XLogP2.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178
4-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 31975786
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 46563445
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 9467149

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide (CID 166413957) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide is C=CC(=O)N(C)c1ccc(C(=O)N(C)CC2COc3ccccc3O2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide?
The InChIKey is YLZZBRWVKCAQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-20(24)23(3)16-11-9-15(10-12-16)21(25)22(2)13-17-14-26-18-7-5-6-8-19(18)27-17/h4-12,17H,1,13-14H2,2-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide has a molecular weight of 366.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide is sourced from PubChem (CID 166413957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).