1-benzyl-1-(2-cyanoethyl)-3-phenylurea

C17H17N3O — CID 2812359

IUPAC1-benzyl-1-(2-cyanoethyl)-3-phenylurea
SMILESN#CCCN(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H17N3O/c18-12-7-13-20(14-15-8-3-1-4-9-15)17(21)19-16-10-5-2-6-11-16/h1-6,8-11H,7,13-14H2,(H,19,21)
InChIKeyZIKNZYCQMAHVNP-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.63
Rot. Bonds5

About 1-benzyl-1-(2-cyanoethyl)-3-phenylurea

1-benzyl-1-(2-cyanoethyl)-3-phenylurea (PubChem CID 2812359) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-benzyl-1-(2-cyanoethyl)-3-phenylurea.

Molecular Properties

Compound Name1-benzyl-1-(2-cyanoethyl)-3-phenylurea
PubChem CID2812359
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-benzyl-1-(2-cyanoethyl)-3-phenylurea
SMILESN#CCCN(Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H17N3O/c18-12-7-13-20(14-15-8-3-1-4-9-15)17(21)19-16-10-5-2-6-11-16/h1-6,8-11H,7,13-14H2,(H,19,21)
InChIKeyZIKNZYCQMAHVNP-UHFFFAOYSA-N
XLogP3.63
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-phenylurea?
The IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-phenylurea (CID 2812359) is 1-benzyl-1-(2-cyanoethyl)-3-phenylurea.
What is the SMILES notation for 1-benzyl-1-(2-cyanoethyl)-3-phenylurea?
The canonical SMILES for 1-benzyl-1-(2-cyanoethyl)-3-phenylurea is N#CCCN(Cc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-benzyl-1-(2-cyanoethyl)-3-phenylurea?
The InChIKey is ZIKNZYCQMAHVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-12-7-13-20(14-15-8-3-1-4-9-15)17(21)19-16-10-5-2-6-11-16/h1-6,8-11H,7,13-14H2,(H,19,21).
What are the key properties of 1-benzyl-1-(2-cyanoethyl)-3-phenylurea?
1-benzyl-1-(2-cyanoethyl)-3-phenylurea has a molecular weight of 279.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-cyanoethyl)-3-phenylurea is sourced from PubChem (CID 2812359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).