1-(2H-1,4-benzoxazin-3-yl)-3-butylurea

C13H17N3O2 — CID 134086653

IUPAC1-(2H-1,4-benzoxazin-3-yl)-3-butylurea
SMILESCCCCNC(=O)NC1=Nc2ccccc2OC1
InChIInChI=1S/C13H17N3O2/c1-2-3-8-14-13(17)16-12-9-18-11-7-5-4-6-10(11)15-12/h4-7H,2-3,8-9H2,1H3,(H2,14,15,16,17)
InChIKeyFDNKAQJKFOCMDY-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.21
Rot. Bonds3

About 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea

1-(2H-1,4-benzoxazin-3-yl)-3-butylurea (PubChem CID 134086653) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea.

Molecular Properties

Compound Name1-(2H-1,4-benzoxazin-3-yl)-3-butylurea
PubChem CID134086653
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(2H-1,4-benzoxazin-3-yl)-3-butylurea
SMILESCCCCNC(=O)NC1=Nc2ccccc2OC1
InChIInChI=1S/C13H17N3O2/c1-2-3-8-14-13(17)16-12-9-18-11-7-5-4-6-10(11)15-12/h4-7H,2-3,8-9H2,1H3,(H2,14,15,16,17)
InChIKeyFDNKAQJKFOCMDY-UHFFFAOYSA-N
XLogP2.21
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea?
The IUPAC name of 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea (CID 134086653) is 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea.
What is the SMILES notation for 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea?
The canonical SMILES for 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea is CCCCNC(=O)NC1=Nc2ccccc2OC1.
What is the InChIKey of 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea?
The InChIKey is FDNKAQJKFOCMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-3-8-14-13(17)16-12-9-18-11-7-5-4-6-10(11)15-12/h4-7H,2-3,8-9H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea?
1-(2H-1,4-benzoxazin-3-yl)-3-butylurea has a molecular weight of 247.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-1,4-benzoxazin-3-yl)-3-butylurea is sourced from PubChem (CID 134086653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).