N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide

C18H27N3O4 — CID 41089059

IUPACN-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
SMILESCCN(CC(=O)NC(=O)NC(C)(C)C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H27N3O4/c1-5-21(11-16(22)19-17(23)20-18(2,3)4)10-13-12-24-14-8-6-7-9-15(14)25-13/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,22,23)/t13-/m1/s1
InChIKeyWNCKJYZUSMXLFH-CYBMUJFWSA-N
MW349.43 g/mol
LogP1.77
Rot. Bonds5

About N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide

N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide (PubChem CID 41089059) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
PubChem CID41089059
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
SMILESCCN(CC(=O)NC(=O)NC(C)(C)C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H27N3O4/c1-5-21(11-16(22)19-17(23)20-18(2,3)4)10-13-12-24-14-8-6-7-9-15(14)25-13/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,22,23)/t13-/m1/s1
InChIKeyWNCKJYZUSMXLFH-CYBMUJFWSA-N
XLogP1.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetyl]-methylamino]acetamide
CID 46562317
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865
N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 8853044
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
CID 42927097
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
CID 46562227
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,2-trimethylpropanamide
CID 81489682
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-methoxy-2-methylpropanamide
CID 103872991
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 47006356
N-(tert-butylcarbamoyl)-2-(dibenzylamino)acetamide
CID 55319008
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[ethyl-[(3-fluorophenyl)methyl]amino]acetamide
CID 18103307

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide (CID 41089059) is N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide is CCN(CC(=O)NC(=O)NC(C)(C)C)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide?
The InChIKey is WNCKJYZUSMXLFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-5-21(11-16(22)19-17(23)20-18(2,3)4)10-13-12-24-14-8-6-7-9-15(14)25-13/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,22,23)/t13-/m1/s1.
What are the key properties of N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide?
N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide has a molecular weight of 349.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide is sourced from PubChem (CID 41089059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).