1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea

C14H15N3O2 — CID 108913082

IUPAC1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea
SMILESN#Cc1ccccc1NC(=O)NC=C1CCOCC1
InChIInChI=1S/C14H15N3O2/c15-9-12-3-1-2-4-13(12)17-14(18)16-10-11-5-7-19-8-6-11/h1-4,10H,5-8H2,(H2,16,17,18)
InChIKeyMDTURKAQRWJRNK-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.37
Rot. Bonds2

About 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea

1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea (PubChem CID 108913082) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea.

Molecular Properties

Compound Name1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea
PubChem CID108913082
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea
SMILESN#Cc1ccccc1NC(=O)NC=C1CCOCC1
InChIInChI=1S/C14H15N3O2/c15-9-12-3-1-2-4-13(12)17-14(18)16-10-11-5-7-19-8-6-11/h1-4,10H,5-8H2,(H2,16,17,18)
InChIKeyMDTURKAQRWJRNK-UHFFFAOYSA-N
XLogP2.37
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N'-(2-cyanophenyl)-N-(2-morpholin-4-ylethyl)propanediamide
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N-(2-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
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N-(2-cyanophenyl)-2-(oxan-4-ylmethoxy)acetamide
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1-(2-cyanophenyl)-3-(2,3-dihydro-1H-inden-2-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea?
The IUPAC name of 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea (CID 108913082) is 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea.
What is the SMILES notation for 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea?
The canonical SMILES for 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea is N#Cc1ccccc1NC(=O)NC=C1CCOCC1.
What is the InChIKey of 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea?
The InChIKey is MDTURKAQRWJRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-9-12-3-1-2-4-13(12)17-14(18)16-10-11-5-7-19-8-6-11/h1-4,10H,5-8H2,(H2,16,17,18).
What are the key properties of 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea?
1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea has a molecular weight of 257.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-3-(oxan-4-ylidenemethyl)urea is sourced from PubChem (CID 108913082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).