2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide

C22H27N3O5 — CID 8817257

IUPAC2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)CC(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C22H27N3O5/c1-24(13-21(26)23-16-8-10-17(28-3)11-9-16)14-22(27)25(2)12-18-15-29-19-6-4-5-7-20(19)30-18/h4-11,18H,12-15H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyKCXCVTIEEODNTI-GOSISDBHSA-N
MW413.47 g/mol
LogP1.86
Rot. Bonds8

About 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide

2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide (PubChem CID 8817257) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
PubChem CID8817257
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)CC(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C22H27N3O5/c1-24(13-21(26)23-16-8-10-17(28-3)11-9-16)14-22(27)25(2)12-18-15-29-19-6-4-5-7-20(19)30-18/h4-11,18H,12-15H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyKCXCVTIEEODNTI-GOSISDBHSA-N
XLogP1.86
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea
CID 2460183
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292
N-[bis(4-methoxyphenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 55387510
N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 18082951
(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094964
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 93239749
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methoxyphenyl)furan-2-yl]-N-methylpropanamide
CID 42921735
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 43064611

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide (CID 8817257) is 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN(C)CC(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The InChIKey is KCXCVTIEEODNTI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-24(13-21(26)23-16-8-10-17(28-3)11-9-16)14-22(27)25(2)12-18-15-29-19-6-4-5-7-20(19)30-18/h4-11,18H,12-15H2,1-3H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 8817257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).