3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea

C12H16N4O — CID 108864796

IUPAC3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
SMILESCCN(CCc1ccncc1)C(=O)NCC#N
InChIInChI=1S/C12H16N4O/c1-2-16(12(17)15-9-6-13)10-5-11-3-7-14-8-4-11/h3-4,7-8H,2,5,9-10H2,1H3,(H,15,17)
InChIKeyFNZMTKDQMAGKJN-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.18
Rot. Bonds5

About 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea

3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea (PubChem CID 108864796) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
PubChem CID108864796
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
SMILESCCN(CCc1ccncc1)C(=O)NCC#N
InChIInChI=1S/C12H16N4O/c1-2-16(12(17)15-9-6-13)10-5-11-3-7-14-8-4-11/h3-4,7-8H,2,5,9-10H2,1H3,(H,15,17)
InChIKeyFNZMTKDQMAGKJN-UHFFFAOYSA-N
XLogP1.18
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-1-(2-pyridin-4-ylethyl)urea
CID 108902141
N,N,N'-triethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108526067
1-ethyl-3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylethyl)urea
CID 108898368
3-(4-bromophenyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
CID 108869272
3-[ethyl(pyridin-4-ylmethylcarbamoyl)amino]propanoic acid
CID 61194015
1-ethyl-3-(2-fluorophenyl)-1-(2-pyridin-4-ylethyl)urea
CID 108866844
4-acetamido-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110757168
1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea
CID 110755015
N-ethyl-N-(2-pyridin-4-ylethyl)pentanamide
CID 110755648
3-amino-N-ethyl-N-(2-pyridin-4-ylethyl)propanamide
CID 22692037
N'-ethyl-N-pentyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108521696
N-ethyl-6-oxo-N-(2-pyridin-4-ylethyl)-1H-pyridazine-3-carboxamide
CID 110704750

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea?
The IUPAC name of 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea (CID 108864796) is 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea.
What is the SMILES notation for 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea?
The canonical SMILES for 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea is CCN(CCc1ccncc1)C(=O)NCC#N.
What is the InChIKey of 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea?
The InChIKey is FNZMTKDQMAGKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-16(12(17)15-9-6-13)10-5-11-3-7-14-8-4-11/h3-4,7-8H,2,5,9-10H2,1H3,(H,15,17).
What are the key properties of 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea?
3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea has a molecular weight of 232.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea is sourced from PubChem (CID 108864796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).