2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C22H22ClN3O4 — CID 78815733

IUPAC2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ncc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C22H22ClN3O4/c1-2-26(14-22-24-12-20(30-22)15-4-3-5-16(23)10-15)13-21(27)25-17-6-7-18-19(11-17)29-9-8-28-18/h3-7,10-12H,2,8-9,13-14H2,1H3,(H,25,27)
InChIKeyWBIMOVMQYCEMIM-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.23
Rot. Bonds7

About 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 78815733) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID78815733
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ncc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C22H22ClN3O4/c1-2-26(14-22-24-12-20(30-22)15-4-3-5-16(23)10-15)13-21(27)25-17-6-7-18-19(11-17)29-9-8-28-18/h3-7,10-12H,2,8-9,13-14H2,1H3,(H,25,27)
InChIKeyWBIMOVMQYCEMIM-UHFFFAOYSA-N
XLogP4.23
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 46417722
2-[(2,3-difluorophenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24508655
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
methyl 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-methylamino]acetate
CID 60670524
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
CID 55410008
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 78825331
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 24508654
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole-2-carboxamide
CID 110391475

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 78815733) is 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ncc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is WBIMOVMQYCEMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-2-26(14-22-24-12-20(30-22)15-4-3-5-16(23)10-15)13-21(27)25-17-6-7-18-19(11-17)29-9-8-28-18/h3-7,10-12H,2,8-9,13-14H2,1H3,(H,25,27).
What are the key properties of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 427.89 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 78815733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).