4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide

C21H25N3O4 — CID 27247292

IUPAC4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H25N3O4/c1-23(2)21(26)15-8-10-16(11-9-15)22-20(25)13-24(3)12-17-14-27-18-6-4-5-7-19(18)28-17/h4-11,17H,12-14H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyQQABQQGYQKBYPU-KRWDZBQOSA-N
MW383.45 g/mol
LogP2.10
Rot. Bonds6

About 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide

4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 27247292) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID27247292
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H25N3O4/c1-23(2)21(26)15-8-10-16(11-9-15)22-20(25)13-24(3)12-17-14-27-18-6-4-5-7-19(18)28-17/h4-11,17H,12-14H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyQQABQQGYQKBYPU-KRWDZBQOSA-N
XLogP2.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide with MolForge

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 18082951
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
N-(3-chloro-4-cyanophenyl)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetamide
CID 39895294
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817257
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088855
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088857
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817215
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 43064611
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 51171522
N-[2-(4-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 4784187

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide (CID 27247292) is 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide is CN(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is QQABQQGYQKBYPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-23(2)21(26)15-8-10-16(11-9-15)22-20(25)13-24(3)12-17-14-27-18-6-4-5-7-19(18)28-17/h4-11,17H,12-14H2,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 383.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 27247292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).