ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate

C13H17N3O5 — CID 108893798

IUPACethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate
SMILESCCOC(=O)N(CCN)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O5/c1-2-19-13(18)16(6-5-14)12(17)15-9-3-4-10-11(7-9)21-8-20-10/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyBLEITZNZLALLAN-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.36
Rot. Bonds4

About ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate

ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate (PubChem CID 108893798) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate
PubChem CID108893798
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nameethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate
SMILESCCOC(=O)N(CCN)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O5/c1-2-19-13(18)16(6-5-14)12(17)15-9-3-4-10-11(7-9)21-8-20-10/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyBLEITZNZLALLAN-UHFFFAOYSA-N
XLogP1.36
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
ethyl N-(2-aminoethyl)-N-[(2-hydroxyphenyl)carbamoyl]carbamate
CID 108871651
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
3-(1,3-benzodioxol-5-yl)-1-(cyclopropylmethyl)-1-propylurea
CID 47022406
tert-butyl N-(2-aminoethyl)-N-[(3-methylphenyl)carbamoyl]carbamate
CID 108888023
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate?
The IUPAC name of ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate (CID 108893798) is ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate.
What is the SMILES notation for ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate?
The canonical SMILES for ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate is CCOC(=O)N(CCN)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate?
The InChIKey is BLEITZNZLALLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-19-13(18)16(6-5-14)12(17)15-9-3-4-10-11(7-9)21-8-20-10/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17).
What are the key properties of ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate?
ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate has a molecular weight of 295.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate is sourced from PubChem (CID 108893798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).