[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C22H22ClNO4 — CID 7252037

IUPAC[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)N[C@H](C)c3ccccc3Cl)c2cc1C
InChIInChI=1S/C22H22ClNO4/c1-13-8-18-16(11-27-20(18)9-14(13)2)10-22(26)28-12-21(25)24-15(3)17-6-4-5-7-19(17)23/h4-9,11,15H,10,12H2,1-3H3,(H,24,25)/t15-/m1/s1
InChIKeyXXRDLOKVBLTJBB-OAHLLOKOSA-N
MW399.87 g/mol
LogP4.67
Rot. Bonds6

About [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7252037) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7252037
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)N[C@H](C)c3ccccc3Cl)c2cc1C
InChIInChI=1S/C22H22ClNO4/c1-13-8-18-16(11-27-20(18)9-14(13)2)10-22(26)28-12-21(25)24-15(3)17-6-4-5-7-19(17)23/h4-9,11,15H,10,12H2,1-3H3,(H,24,25)/t15-/m1/s1
InChIKeyXXRDLOKVBLTJBB-OAHLLOKOSA-N
XLogP4.67
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251987
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46608071
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 42899513
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 46607306
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8611810
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251943
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251818
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 7697704
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 41069551
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252001
N-benzhydryl-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 7930956
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2538741

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 7252037) is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OCC(=O)N[C@H](C)c3ccccc3Cl)c2cc1C.
What is the InChIKey of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is XXRDLOKVBLTJBB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-13-8-18-16(11-27-20(18)9-14(13)2)10-22(26)28-12-21(25)24-15(3)17-6-4-5-7-19(17)23/h4-9,11,15H,10,12H2,1-3H3,(H,24,25)/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 399.87 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7252037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).