1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea

C17H18Cl3N2O4P — CID 3424360

IUPAC1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea
SMILESCOP(=O)(CN(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1)OC
InChIInChI=1S/C17H18Cl3N2O4P/c1-25-27(24,26-2)11-22(10-12-3-5-13(18)6-4-12)17(23)21-14-7-8-15(19)16(20)9-14/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyQNZPLIOVNHDSNI-UHFFFAOYSA-N
MW451.67 g/mol
LogP6.12
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea

1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea (PubChem CID 3424360) has the molecular formula C17H18Cl3N2O4P and a molecular weight of 451.67 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea
PubChem CID3424360
Molecular FormulaC17H18Cl3N2O4P
Molecular Weight451.67 g/mol
Exact Mass450.01
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea
SMILESCOP(=O)(CN(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1)OC
InChIInChI=1S/C17H18Cl3N2O4P/c1-25-27(24,26-2)11-22(10-12-3-5-13(18)6-4-12)17(23)21-14-7-8-15(19)16(20)9-14/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyQNZPLIOVNHDSNI-UHFFFAOYSA-N
XLogP6.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.67
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea
CID 4134094
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
CID 17180082
1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-methoxyphenyl)urea
CID 47815544
3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea
CID 12906052
2-[acetyl-[(4-chlorophenyl)methyl]amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113162790
1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
CID 108866426
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
ethyl 2-[(3,4-dichlorophenyl)carbamoyl-propylamino]acetate
CID 61008817
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4055377
[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 3539960
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea (CID 3424360) is 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea is COP(=O)(CN(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1)OC.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea?
The InChIKey is QNZPLIOVNHDSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3N2O4P/c1-25-27(24,26-2)11-22(10-12-3-5-13(18)6-4-12)17(23)21-14-7-8-15(19)16(20)9-14/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea?
1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea has a molecular weight of 451.67 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea is sourced from PubChem (CID 3424360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).