tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate

C21H24N2O6 — CID 71864626

IUPACtert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(25)23-15-5-4-6-16(10-15)26-12-19(24)22-11-14-7-8-17-18(9-14)28-13-27-17/h4-10H,11-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJXBSKSRENNJEGT-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate

tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate (PubChem CID 71864626) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate
PubChem CID71864626
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nametert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(25)23-15-5-4-6-16(10-15)26-12-19(24)22-11-14-7-8-17-18(9-14)28-13-27-17/h4-10H,11-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJXBSKSRENNJEGT-UHFFFAOYSA-N
XLogP3.46
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 108998752
tert-butyl N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]propyl]naphthalen-2-yl]carbamate
CID 174607080
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 8712725
2-(4-tert-butylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 27761157
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-naphthalen-2-yloxyacetamide
CID 26678252
2-(1,3-benzodioxol-5-yloxy)-N-(pyridin-4-ylmethyl)acetamide
CID 3163479
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9479398
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126268156
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate (CID 71864626) is tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(OCC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate?
The InChIKey is JXBSKSRENNJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21(2,3)29-20(25)23-15-5-4-6-16(10-15)26-12-19(24)22-11-14-7-8-17-18(9-14)28-13-27-17/h4-10H,11-13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate?
tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate has a molecular weight of 400.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate is sourced from PubChem (CID 71864626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).