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

C20H20N2O4 — CID 166411818

IUPACN-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)NCC2(C)COc3ccccc3O2)cc1
InChIInChI=1S/C20H20N2O4/c1-3-18(23)22-15-10-8-14(9-11-15)19(24)21-12-20(2)13-25-16-6-4-5-7-17(16)26-20/h3-11H,1,12-13H2,2H3,(H,21,24)(H,22,23)
InChIKeyGLCVLFZSZVPUCB-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.77
Rot. Bonds5

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

N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 166411818) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide
PubChem CID166411818
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC NameN-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)NCC2(C)COc3ccccc3O2)cc1
InChIInChI=1S/C20H20N2O4/c1-3-18(23)22-15-10-8-14(9-11-15)19(24)21-12-20(2)13-25-16-6-4-5-7-17(16)26-20/h3-11H,1,12-13H2,2H3,(H,21,24)(H,22,23)
InChIKeyGLCVLFZSZVPUCB-UHFFFAOYSA-N
XLogP2.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166411153
3-iodo-N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-2H-indazole-5-carboxamide
CID 166358747
N-(2-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403508
4-(prop-2-enoylamino)-N-(2-pyrimidin-2-yloxyethyl)benzamide
CID 167860533
N-[[6-(hydroxymethyl)-5-methyl-8-oxa-5-azaspiro[3.5]nonan-6-yl]methyl]-3-(prop-2-enoylamino)benzamide
CID 166407385
4-(prop-2-enoylamino)-N-sulfamoylbenzamide
CID 20608051
[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
CID 137274434
N-ethyl-4-(phenylcarbamoylamino)benzamide
CID 17234281
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403507
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950939

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide (CID 166411818) is N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(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)benzamide?
The InChIKey is GLCVLFZSZVPUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-18(23)22-15-10-8-14(9-11-15)19(24)21-12-20(2)13-25-16-6-4-5-7-17(16)26-20/h3-11H,1,12-13H2,2H3,(H,21,24)(H,22,23).
What are the key properties of N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide?
N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 352.39 g/mol, XLogP of 2.77, 5 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)benzamide is sourced from PubChem (CID 166411818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).