tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate

C17H25N3O5 — CID 108864562

IUPACtert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(22)19-9-8-18-15(21)20-10-12-11-23-13-6-4-5-7-14(13)24-12/h4-7,12H,8-11H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyQVTKRCKMMSOADF-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.65
Rot. Bonds5

About tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate

tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate (PubChem CID 108864562) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
PubChem CID108864562
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nametert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C17H25N3O5/c1-17(2,3)25-16(22)19-9-8-18-15(21)20-10-12-11-23-13-6-4-5-7-14(13)24-12/h4-7,12H,8-11H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyQVTKRCKMMSOADF-UHFFFAOYSA-N
XLogP1.65
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea
CID 51928383
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea
CID 38217151
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36509968
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793283
tert-butyl N-[2-(2,3-dihydro-1-benzofuran-3-ylamino)ethyl]carbamate
CID 115615306
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 26006861

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate (CID 108864562) is tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate?
The InChIKey is QVTKRCKMMSOADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-17(2,3)25-16(22)19-9-8-18-15(21)20-10-12-11-23-13-6-4-5-7-14(13)24-12/h4-7,12H,8-11H2,1-3H3,(H,19,22)(H2,18,20,21).
What are the key properties of tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate?
tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate has a molecular weight of 351.40 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate is sourced from PubChem (CID 108864562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).