N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide

C21H22N2O4 — CID 166411153

IUPACN-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCC2(C)COc3ccccc3O2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-19(24)22-12-15-8-10-16(11-9-15)20(25)23-13-21(2)14-26-17-6-4-5-7-18(17)27-21/h3-11H,1,12-14H2,2H3,(H,22,24)(H,23,25)
InChIKeyURLWAAXLCWVIOS-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.45
Rot. Bonds6

About N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 166411153) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID166411153
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCC2(C)COc3ccccc3O2)cc1
InChIInChI=1S/C21H22N2O4/c1-3-19(24)22-12-15-8-10-16(11-9-15)20(25)23-13-21(2)14-26-17-6-4-5-7-18(17)27-21/h3-11H,1,12-14H2,2H3,(H,22,24)(H,23,25)
InChIKeyURLWAAXLCWVIOS-UHFFFAOYSA-N
XLogP2.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]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-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide
CID 166411818
3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide
CID 166358747
N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 154861927
N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 124628933
N-[(4-anilinophenyl)methyl]prop-2-enamide
CID 57298841
N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide
CID 111486450
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166408483
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166404475
N-[[4-(4-ethoxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404416
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 86825465
N-[[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methyl]prop-2-enamide
CID 164898687

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 166411153) is N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)NCC2(C)COc3ccccc3O2)cc1.
What is the InChIKey of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is URLWAAXLCWVIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-19(24)22-12-15-8-10-16(11-9-15)20(25)23-13-21(2)14-26-17-6-4-5-7-18(17)27-21/h3-11H,1,12-14H2,2H3,(H,22,24)(H,23,25).
What are the key properties of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 366.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 166411153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).