1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea

C20H17Cl2N3O2 — CID 108881014

IUPAC1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea
SMILESNc1ccc(N(C(=O)NCOc2ccc(Cl)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C20H17Cl2N3O2/c21-14-6-11-19(18(22)12-14)27-13-24-20(26)25(16-4-2-1-3-5-16)17-9-7-15(23)8-10-17/h1-12H,13,23H2,(H,24,26)
InChIKeyDGOCZKOWPYXZES-UHFFFAOYSA-N
MW402.28 g/mol
LogP5.46
Rot. Bonds5

About 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea

1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea (PubChem CID 108881014) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea
PubChem CID108881014
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea
SMILESNc1ccc(N(C(=O)NCOc2ccc(Cl)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C20H17Cl2N3O2/c21-14-6-11-19(18(22)12-14)27-13-24-20(26)25(16-4-2-1-3-5-16)17-9-7-15(23)8-10-17/h1-12H,13,23H2,(H,24,26)
InChIKeyDGOCZKOWPYXZES-UHFFFAOYSA-N
XLogP5.46
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dichlorophenoxy)methyl]-3-(2-hydroxyphenyl)urea
CID 108880931
1-[(2,4-dichlorophenoxy)methyl]-3-ethylurea
CID 108880980
1-[(2,4-dichlorophenoxy)methyl]-3-(1-phenylethyl)urea
CID 108880890
1-tert-butyl-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880884
1-[(4-chlorophenyl)methyl]-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880889
1-[(2,4-dichlorophenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108881118
1-[(2,4-dichlorophenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108881154
3-[(2,4-dichlorophenoxy)methylcarbamoylamino]benzoic acid
CID 108880826
1-(2-chloro-3-pyridinyl)-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880972
ethyl 2-[(2,4-dichlorophenoxy)methylcarbamoylamino]acetate
CID 108881148
1-[(2,4-dichlorophenoxy)methyl]-3-(3-hydroxyphenyl)urea
CID 108880828
1-[(2,4-dichlorophenoxy)methyl]-3-(2-ethoxyphenyl)urea
CID 108881082

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea?
The IUPAC name of 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea (CID 108881014) is 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea?
The canonical SMILES for 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea is Nc1ccc(N(C(=O)NCOc2ccc(Cl)cc2Cl)c2ccccc2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea?
The InChIKey is DGOCZKOWPYXZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c21-14-6-11-19(18(22)12-14)27-13-24-20(26)25(16-4-2-1-3-5-16)17-9-7-15(23)8-10-17/h1-12H,13,23H2,(H,24,26).
What are the key properties of 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea?
1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea has a molecular weight of 402.28 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea is sourced from PubChem (CID 108881014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).