tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)

C45H55Cl5N10O7 — CID 173361300

IUPACtris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
SMILESCN(C)C(=O)Nc1ccc(Cl)cc1.CN(C)C(=O)Nc1ccc(Cl)cc1.CN(C)C(=O)Nc1ccc(Cl)cc1.CON(C)C(=O)Nc1ccc(Cl)cc1.CON(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/2C9H11ClN2O2.3C9H11ClN2O/c2*1-12(14-2)9(13)11-8-5-3-7(10)4-6-8;3*1-12(2)9(13)11-8-5-3-7(10)4-6-8/h2*3-6H,1-2H3,(H,11,13);3*3-6H,1-2H3,(H,11,13)
InChIKeyDUSGKQATWMRIRD-UHFFFAOYSA-N
MW1025.26 g/mol
LogP12.03
Rot. Bonds7

About tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)

tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea) (PubChem CID 173361300) has the molecular formula C45H55Cl5N10O7 and a molecular weight of 1025.26 g/mol. Its IUPAC name is tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea).

Molecular Properties

Compound Nametris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
PubChem CID173361300
Molecular FormulaC45H55Cl5N10O7
Molecular Weight1025.26 g/mol
Exact Mass1022.27
IUPAC Nametris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
SMILESCN(C)C(=O)Nc1ccc(Cl)cc1.CN(C)C(=O)Nc1ccc(Cl)cc1.CN(C)C(=O)Nc1ccc(Cl)cc1.CON(C)C(=O)Nc1ccc(Cl)cc1.CON(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/2C9H11ClN2O2.3C9H11ClN2O/c2*1-12(14-2)9(13)11-8-5-3-7(10)4-6-8;3*1-12(2)9(13)11-8-5-3-7(10)4-6-8/h2*3-6H,1-2H3,(H,11,13);3*3-6H,1-2H3,(H,11,13)
InChIKeyDUSGKQATWMRIRD-UHFFFAOYSA-N
XLogP12.03
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.26
LogP ≤ 512.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12953558
3-(4-chloro-2-deuteriophenyl)-1,1-dimethylurea
CID 10536010
3-[4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)oxy]phenyl]-1-methoxy-1-methylurea
CID 134119610
3-(4-chlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54941815
3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea
CID 21449176
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
3-(4-chlorophenyl)-1-(4-hydroxyphenyl)-1-methylurea
CID 28740219
3-[4-[(4-bromophenyl)methoxy]phenyl]-1-methoxy-1-methylurea
CID 12893499
4-chloro-N-methoxyaniline
CID 10397071
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 115608745
N-[[2-chloro-4-[[methoxy(methyl)carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 134111017
1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
CID 70628817

Frequently Asked Questions

What is the IUPAC name of tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)?
The IUPAC name of tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea) (CID 173361300) is tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea).
What is the SMILES notation for tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)?
The canonical SMILES for tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea) is CN(C)C(=O)Nc1ccc(Cl)cc1.CN(C)C(=O)Nc1ccc(Cl)cc1.CN(C)C(=O)Nc1ccc(Cl)cc1.CON(C)C(=O)Nc1ccc(Cl)cc1.CON(C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)?
The InChIKey is DUSGKQATWMRIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11ClN2O2.3C9H11ClN2O/c2*1-12(14-2)9(13)11-8-5-3-7(10)4-6-8;3*1-12(2)9(13)11-8-5-3-7(10)4-6-8/h2*3-6H,1-2H3,(H,11,13);3*3-6H,1-2H3,(H,11,13).
What are the key properties of tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)?
tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea) has a molecular weight of 1025.26 g/mol, XLogP of 12.03, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea) is sourced from PubChem (CID 173361300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).