1,3-bis(diphenylphosphorylmethyl)urea

C27H26N2O3P2 — CID 164746016

IUPAC1,3-bis(diphenylphosphorylmethyl)urea
SMILESO=C(NCP(=O)(c1ccccc1)c1ccccc1)NCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O3P2/c30-27(28-21-33(31,23-13-5-1-6-14-23)24-15-7-2-8-16-24)29-22-34(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2,(H2,28,29,30)
InChIKeyKLUVSZXFOVQVHG-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.23
Rot. Bonds8

About 1,3-bis(diphenylphosphorylmethyl)urea

1,3-bis(diphenylphosphorylmethyl)urea (PubChem CID 164746016) has the molecular formula C27H26N2O3P2 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1,3-bis(diphenylphosphorylmethyl)urea.

Molecular Properties

Compound Name1,3-bis(diphenylphosphorylmethyl)urea
PubChem CID164746016
Molecular FormulaC27H26N2O3P2
Molecular Weight488.46 g/mol
Exact Mass488.14
IUPAC Name1,3-bis(diphenylphosphorylmethyl)urea
SMILESO=C(NCP(=O)(c1ccccc1)c1ccccc1)NCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O3P2/c30-27(28-21-33(31,23-13-5-1-6-14-23)24-15-7-2-8-16-24)29-22-34(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2,(H2,28,29,30)
InChIKeyKLUVSZXFOVQVHG-UHFFFAOYSA-N
XLogP4.23
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[diphenylphosphorylmethyl(phenyl)phosphoryl]benzene;terbium(3+)
CID 170659309
1,1,3,3-tetrakis(diphenylphosphorylmethyl)urea
CID 164745970
1-diphenylphosphoryl-3,3-dimethylbutan-2-one
CID 2752007
[2-methoxyethoxymethyl(phenyl)phosphoryl]benzene
CID 4116161
1,6-bis(diphenylphosphoryl)hexane-1,6-dione
CID 58792595
2-(diphenylphosphorylmethoxy)phenol
CID 13354416
2-diphenylphosphorylethyl-hydroxy-diphenylphosphanium
CID 139127496
4-diphenylphosphoryl-3-methylbutan-2-one
CID 13202522
1-[(2-diphenylphosphorylacetyl)amino]-3-ethylthiourea
CID 171365830
2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 164684544
N-(diphenylphosphorylmethyl)-1-(4-methoxyphenyl)methanamine
CID 10882664
anilinomethyl(phenyl)phosphinic acid
CID 134996335

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(diphenylphosphorylmethyl)urea?
The IUPAC name of 1,3-bis(diphenylphosphorylmethyl)urea (CID 164746016) is 1,3-bis(diphenylphosphorylmethyl)urea.
What is the SMILES notation for 1,3-bis(diphenylphosphorylmethyl)urea?
The canonical SMILES for 1,3-bis(diphenylphosphorylmethyl)urea is O=C(NCP(=O)(c1ccccc1)c1ccccc1)NCP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis(diphenylphosphorylmethyl)urea?
The InChIKey is KLUVSZXFOVQVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3P2/c30-27(28-21-33(31,23-13-5-1-6-14-23)24-15-7-2-8-16-24)29-22-34(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2,(H2,28,29,30).
What are the key properties of 1,3-bis(diphenylphosphorylmethyl)urea?
1,3-bis(diphenylphosphorylmethyl)urea has a molecular weight of 488.46 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diphenylphosphorylmethyl)urea is sourced from PubChem (CID 164746016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).