2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide

C21H25N3O4 — CID 8588508

IUPAC2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H25N3O4/c1-14-4-7-17(8-5-14)23-21(26)12-24(3)11-20(25)22-15(2)16-6-9-18-19(10-16)28-13-27-18/h4-10,15H,11-13H2,1-3H3,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyDWPJLCGILVKMED-HNNXBMFYSA-N
MW383.45 g/mol
LogP2.47
Rot. Bonds7

About 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 8588508) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID8588508
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)CC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H25N3O4/c1-14-4-7-17(8-5-14)23-21(26)12-24(3)11-20(25)22-15(2)16-6-9-18-19(10-16)28-13-27-18/h4-10,15H,11-13H2,1-3H3,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyDWPJLCGILVKMED-HNNXBMFYSA-N
XLogP2.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 9347452
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
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
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761159
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 16517224
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720
2-[[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8786147

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 8588508) is 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)CC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is DWPJLCGILVKMED-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-4-7-17(8-5-14)23-21(26)12-24(3)11-20(25)22-15(2)16-6-9-18-19(10-16)28-13-27-18/h4-10,15H,11-13H2,1-3H3,(H,22,25)(H,23,26)/t15-/m0/s1.
What are the key properties of 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 383.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 8588508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).