N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide

C21H23FN2O3 — CID 55909662

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)NCC1COc2ccccc2O1)Cc1ccccc1F
InChIInChI=1S/C21H23FN2O3/c1-2-11-24(13-16-7-3-4-8-18(16)22)14-21(25)23-12-17-15-26-19-9-5-6-10-20(19)27-17/h2-10,17H,1,11-15H2,(H,23,25)
InChIKeyLHAORQXNJLBHOB-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.77
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide (PubChem CID 55909662) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide
PubChem CID55909662
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)NCC1COc2ccccc2O1)Cc1ccccc1F
InChIInChI=1S/C21H23FN2O3/c1-2-11-24(13-16-7-3-4-8-18(16)22)14-21(25)23-12-17-15-26-19-9-5-6-10-20(19)27-17/h2-10,17H,1,11-15H2,(H,23,25)
InChIKeyLHAORQXNJLBHOB-UHFFFAOYSA-N
XLogP2.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide
CID 100583862
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[ethyl-[(3-fluorophenyl)methyl]amino]acetamide
CID 18103307
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
2-[(2-bromophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24534428
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid
CID 79275960
2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 120871806
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-piperidin-1-ium-1-ylacetamide
CID 4051778
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide (CID 55909662) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide is C=CCN(CC(=O)NCC1COc2ccccc2O1)Cc1ccccc1F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide?
The InChIKey is LHAORQXNJLBHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-2-11-24(13-16-7-3-4-8-18(16)22)14-21(25)23-12-17-15-26-19-9-5-6-10-20(19)27-17/h2-10,17H,1,11-15H2,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide has a molecular weight of 370.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 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)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide is sourced from PubChem (CID 55909662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).