1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea

C19H19N3O2 — CID 2812719

IUPAC1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
SMILESN#CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C19H19N3O2/c20-10-4-11-22(14-15-5-2-1-3-6-15)19(23)21-17-7-8-18-16(13-17)9-12-24-18/h1-3,5-8,13H,4,9,11-12,14H2,(H,21,23)
InChIKeyUVBKTJBCXBXKFI-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.57
Rot. Bonds5

About 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea

1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea (PubChem CID 2812719) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
PubChem CID2812719
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
SMILESN#CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C19H19N3O2/c20-10-4-11-22(14-15-5-2-1-3-6-15)19(23)21-17-7-8-18-16(13-17)9-12-24-18/h1-3,5-8,13H,4,9,11-12,14H2,(H,21,23)
InChIKeyUVBKTJBCXBXKFI-UHFFFAOYSA-N
XLogP3.57
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea?
The IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea (CID 2812719) is 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea.
What is the SMILES notation for 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea?
The canonical SMILES for 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea is N#CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)CCO2.
What is the InChIKey of 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea?
The InChIKey is UVBKTJBCXBXKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c20-10-4-11-22(14-15-5-2-1-3-6-15)19(23)21-17-7-8-18-16(13-17)9-12-24-18/h1-3,5-8,13H,4,9,11-12,14H2,(H,21,23).
What are the key properties of 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea?
1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea has a molecular weight of 321.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea is sourced from PubChem (CID 2812719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).