1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea

C21H29N2O4P — CID 2319972

IUPAC1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCCOP(=O)(OCC)[C@@H](NC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1
InChIInChI=1S/C21H29N2O4P/c1-6-26-28(25,27-7-2)20(18-11-9-8-10-12-18)23-21(24)22-19-16(4)13-15(3)14-17(19)5/h8-14,20H,6-7H2,1-5H3,(H2,22,23,24)/t20-/m1/s1
InChIKeyPZQKZUUIMGRCMY-HXUWFJFHSA-N
MW404.45 g/mol
LogP5.70
Rot. Bonds8

About 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea

1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 2319972) has the molecular formula C21H29N2O4P and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID2319972
Molecular FormulaC21H29N2O4P
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Name1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCCOP(=O)(OCC)[C@@H](NC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1
InChIInChI=1S/C21H29N2O4P/c1-6-26-28(25,27-7-2)20(18-11-9-8-10-12-18)23-21(24)22-19-16(4)13-15(3)14-17(19)5/h8-14,20H,6-7H2,1-5H3,(H2,22,23,24)/t20-/m1/s1
InChIKeyPZQKZUUIMGRCMY-HXUWFJFHSA-N
XLogP5.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea (CID 2319972) is 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea is CCOP(=O)(OCC)[C@@H](NC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1.
What is the InChIKey of 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is PZQKZUUIMGRCMY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29N2O4P/c1-6-26-28(25,27-7-2)20(18-11-9-8-10-12-18)23-21(24)22-19-16(4)13-15(3)14-17(19)5/h8-14,20H,6-7H2,1-5H3,(H2,22,23,24)/t20-/m1/s1.
What are the key properties of 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea?
1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 404.45 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 2319972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).