2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate

C12H15N3O3 — CID 79346037

IUPAC2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
SMILESN#CCCN(Cc1cccnc1)C(=O)OCCO
InChIInChI=1S/C12H15N3O3/c13-4-2-6-15(12(17)18-8-7-16)10-11-3-1-5-14-9-11/h1,3,5,9,16H,2,6-8,10H2
InChIKeyASLMFESIJARURL-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.93
Rot. Bonds6

About 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate

2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 79346037) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
PubChem CID79346037
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
SMILESN#CCCN(Cc1cccnc1)C(=O)OCCO
InChIInChI=1S/C12H15N3O3/c13-4-2-6-15(12(17)18-8-7-16)10-11-3-1-5-14-9-11/h1,3,5,9,16H,2,6-8,10H2
InChIKeyASLMFESIJARURL-UHFFFAOYSA-N
XLogP0.93
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
2-amino-N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43185872
4-amino-N-(2-cyanoethyl)-3-methoxy-N-(pyridin-3-ylmethyl)butanamide
CID 103154249
2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188
2-(aminomethyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 65225689
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125
2-hydroxyethyl N-cyclopropyl-N-(pyridin-3-ylmethyl)carbamate
CID 79346079
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate (CID 79346037) is 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate is N#CCCN(Cc1cccnc1)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is ASLMFESIJARURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-4-2-6-15(12(17)18-8-7-16)10-11-3-1-5-14-9-11/h1,3,5,9,16H,2,6-8,10H2.
What are the key properties of 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate?
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 249.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 79346037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).