1-diphenylphosphorylbutylurea

C17H21N2O2P — CID 21423533

IUPAC1-diphenylphosphorylbutylurea
SMILESCCCC(NC(N)=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21N2O2P/c1-2-9-16(19-17(18)20)22(21,14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3,(H3,18,19,20)
InChIKeyMCXHVPDNVZXDSD-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.80
Rot. Bonds6

About 1-diphenylphosphorylbutylurea

1-diphenylphosphorylbutylurea (PubChem CID 21423533) has the molecular formula C17H21N2O2P and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-diphenylphosphorylbutylurea.

Molecular Properties

Compound Name1-diphenylphosphorylbutylurea
PubChem CID21423533
Molecular FormulaC17H21N2O2P
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name1-diphenylphosphorylbutylurea
SMILESCCCC(NC(N)=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21N2O2P/c1-2-9-16(19-17(18)20)22(21,14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3,(H3,18,19,20)
InChIKeyMCXHVPDNVZXDSD-UHFFFAOYSA-N
XLogP2.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-diphenylphosphorylbutylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphorylbutylurea?
The IUPAC name of 1-diphenylphosphorylbutylurea (CID 21423533) is 1-diphenylphosphorylbutylurea.
What is the SMILES notation for 1-diphenylphosphorylbutylurea?
The canonical SMILES for 1-diphenylphosphorylbutylurea is CCCC(NC(N)=O)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-diphenylphosphorylbutylurea?
The InChIKey is MCXHVPDNVZXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O2P/c1-2-9-16(19-17(18)20)22(21,14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3,(H3,18,19,20).
What are the key properties of 1-diphenylphosphorylbutylurea?
1-diphenylphosphorylbutylurea has a molecular weight of 316.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphorylbutylurea is sourced from PubChem (CID 21423533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).