3-benzyl-1-butyl-1-carbamoylurea

C13H19N3O2 — CID 3059265

IUPAC3-benzyl-1-butyl-1-carbamoylurea
SMILESCCCCN(C(N)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C13H19N3O2/c1-2-3-9-16(12(14)17)13(18)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,14,17)(H,15,18)
InChIKeyWJTIWVHLXCWILD-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.08
Rot. Bonds5

About 3-benzyl-1-butyl-1-carbamoylurea

3-benzyl-1-butyl-1-carbamoylurea (PubChem CID 3059265) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-benzyl-1-butyl-1-carbamoylurea.

Molecular Properties

Compound Name3-benzyl-1-butyl-1-carbamoylurea
PubChem CID3059265
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-benzyl-1-butyl-1-carbamoylurea
SMILESCCCCN(C(N)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C13H19N3O2/c1-2-3-9-16(12(14)17)13(18)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,14,17)(H,15,18)
InChIKeyWJTIWVHLXCWILD-UHFFFAOYSA-N
XLogP2.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-butyl-1-carbamoylurea?
The IUPAC name of 3-benzyl-1-butyl-1-carbamoylurea (CID 3059265) is 3-benzyl-1-butyl-1-carbamoylurea.
What is the SMILES notation for 3-benzyl-1-butyl-1-carbamoylurea?
The canonical SMILES for 3-benzyl-1-butyl-1-carbamoylurea is CCCCN(C(N)=O)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-butyl-1-carbamoylurea?
The InChIKey is WJTIWVHLXCWILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-3-9-16(12(14)17)13(18)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of 3-benzyl-1-butyl-1-carbamoylurea?
3-benzyl-1-butyl-1-carbamoylurea has a molecular weight of 249.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-butyl-1-carbamoylurea is sourced from PubChem (CID 3059265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).