2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide

C22H27N3O4 — CID 9347452

IUPAC2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H27N3O4/c1-15-4-7-18(8-5-15)24-22(27)14-25(3)13-21(26)23-16(2)17-6-9-19-20(12-17)29-11-10-28-19/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyRYKTYNMBAYBTBW-MRXNPFEDSA-N
MW397.48 g/mol
LogP2.51
Rot. Bonds7

About 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 9347452) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID9347452
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H27N3O4/c1-15-4-7-18(8-5-15)24-22(27)14-25(3)13-21(26)23-16(2)17-6-9-19-20(12-17)29-11-10-28-19/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyRYKTYNMBAYBTBW-MRXNPFEDSA-N
XLogP2.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588508
N-(4-chlorophenyl)-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 9348108
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-ethylamino]acetamide
CID 55354382
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125064530
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9348184
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 24605167
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133164984
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 125064538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 9347452) is 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is RYKTYNMBAYBTBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-4-7-18(8-5-15)24-22(27)14-25(3)13-21(26)23-16(2)17-6-9-19-20(12-17)29-11-10-28-19/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,23,26)(H,24,27)/t16-/m1/s1.
What are the key properties of 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 9347452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).