ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate

C15H17N5O5 — CID 112522070

IUPACethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H17N5O5/c1-2-23-15(22)18-13-7-17-20(19-13)8-14(21)16-6-10-3-4-11-12(5-10)25-9-24-11/h3-5,7H,2,6,8-9H2,1H3,(H,16,21)(H,18,19,22)
InChIKeyJVAMZNYPMXYZJV-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.89
Rot. Bonds6

About ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112522070) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112522070
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Nameethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H17N5O5/c1-2-23-15(22)18-13-7-17-20(19-13)8-14(21)16-6-10-3-4-11-12(5-10)25-9-24-11/h3-5,7H,2,6,8-9H2,1H3,(H,16,21)(H,18,19,22)
InChIKeyJVAMZNYPMXYZJV-UHFFFAOYSA-N
XLogP0.89
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate
CID 112535490
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27658884
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]propanamide
CID 87050426
ethyl N-[2-[2-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]ethyl]triazol-4-yl]carbamate
CID 112530157
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798538
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
CID 112522077
N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
CID 110691382
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate (CID 112522070) is ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cnn(CC(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is JVAMZNYPMXYZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-2-23-15(22)18-13-7-17-20(19-13)8-14(21)16-6-10-3-4-11-12(5-10)25-9-24-11/h3-5,7H,2,6,8-9H2,1H3,(H,16,21)(H,18,19,22).
What are the key properties of ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 347.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112522070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).