1-(3-butoxypropyl)-3-diphenylphosphorylurea

C20H27N2O3P — CID 71446299

IUPAC1-(3-butoxypropyl)-3-diphenylphosphorylurea
SMILESCCCCOCCCNC(=O)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H27N2O3P/c1-2-3-16-25-17-10-15-21-20(23)22-26(24,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,2-3,10,15-17H2,1H3,(H2,21,22,23,24)
InChIKeyKZKHPBROTUNKKV-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.42
Rot. Bonds10

About 1-(3-butoxypropyl)-3-diphenylphosphorylurea

1-(3-butoxypropyl)-3-diphenylphosphorylurea (PubChem CID 71446299) has the molecular formula C20H27N2O3P and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-diphenylphosphorylurea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-diphenylphosphorylurea
PubChem CID71446299
Molecular FormulaC20H27N2O3P
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name1-(3-butoxypropyl)-3-diphenylphosphorylurea
SMILESCCCCOCCCNC(=O)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H27N2O3P/c1-2-3-16-25-17-10-15-21-20(23)22-26(24,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,2-3,10,15-17H2,1H3,(H2,21,22,23,24)
InChIKeyKZKHPBROTUNKKV-UHFFFAOYSA-N
XLogP3.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-diphenylphosphorylurea?
The IUPAC name of 1-(3-butoxypropyl)-3-diphenylphosphorylurea (CID 71446299) is 1-(3-butoxypropyl)-3-diphenylphosphorylurea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-diphenylphosphorylurea?
The canonical SMILES for 1-(3-butoxypropyl)-3-diphenylphosphorylurea is CCCCOCCCNC(=O)NP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3-butoxypropyl)-3-diphenylphosphorylurea?
The InChIKey is KZKHPBROTUNKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O3P/c1-2-3-16-25-17-10-15-21-20(23)22-26(24,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14H,2-3,10,15-17H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-(3-butoxypropyl)-3-diphenylphosphorylurea?
1-(3-butoxypropyl)-3-diphenylphosphorylurea has a molecular weight of 374.42 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-diphenylphosphorylurea is sourced from PubChem (CID 71446299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).