1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea

C18H22ClN2O4P — CID 4037249

IUPAC1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
SMILESCCOP(=O)(OCC)C(NC(=O)Nc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H22ClN2O4P/c1-3-24-26(23,25-4-2)17(14-9-6-5-7-10-14)21-18(22)20-16-12-8-11-15(19)13-16/h5-13,17H,3-4H2,1-2H3,(H2,20,21,22)
InChIKeyVCDYPBQUWDRUNJ-UHFFFAOYSA-N
MW396.81 g/mol
LogP5.43
Rot. Bonds8

About 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea

1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea (PubChem CID 4037249) has the molecular formula C18H22ClN2O4P and a molecular weight of 396.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
PubChem CID4037249
Molecular FormulaC18H22ClN2O4P
Molecular Weight396.81 g/mol
Exact Mass396.10
IUPAC Name1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
SMILESCCOP(=O)(OCC)C(NC(=O)Nc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H22ClN2O4P/c1-3-24-26(23,25-4-2)17(14-9-6-5-7-10-14)21-18(22)20-16-12-8-11-15(19)13-16/h5-13,17H,3-4H2,1-2H3,(H2,20,21,22)
InChIKeyVCDYPBQUWDRUNJ-UHFFFAOYSA-N
XLogP5.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.81
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 2319972
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
2-chloro-N-[diethoxyphosphoryl(phenyl)methyl]propanamide
CID 15495992
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
ethyl 2-diethoxyphosphoryl-2-(phenylcarbamoylamino)acetate
CID 4210354
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
1-(3-chlorophenyl)-3-(3-oxopentan-2-yl)urea
CID 64993875
1-(3-chlorophenyl)-3-[3-(1-phenylethoxy)propyl]urea
CID 74541947
N-(3-chlorophenyl)-2-ethylsulfanylbenzamide
CID 4631179

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea (CID 4037249) is 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea is CCOP(=O)(OCC)C(NC(=O)Nc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea?
The InChIKey is VCDYPBQUWDRUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN2O4P/c1-3-24-26(23,25-4-2)17(14-9-6-5-7-10-14)21-18(22)20-16-12-8-11-15(19)13-16/h5-13,17H,3-4H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea?
1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea has a molecular weight of 396.81 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea is sourced from PubChem (CID 4037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).