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

C22H23N3O2 — CID 108870728

IUPAC1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea
SMILESCc1ccc(OCNC(=O)N(c2ccccc2)c2ccc(N)cc2)c(C)c1
InChIInChI=1S/C22H23N3O2/c1-16-8-13-21(17(2)14-16)27-15-24-22(26)25(19-6-4-3-5-7-19)20-11-9-18(23)10-12-20/h3-14H,15,23H2,1-2H3,(H,24,26)
InChIKeyXCUMSHPESMSKNS-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.77
Rot. Bonds5

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

1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea (PubChem CID 108870728) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea
PubChem CID108870728
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea
SMILESCc1ccc(OCNC(=O)N(c2ccccc2)c2ccc(N)cc2)c(C)c1
InChIInChI=1S/C22H23N3O2/c1-16-8-13-21(17(2)14-16)27-15-24-22(26)25(19-6-4-3-5-7-19)20-11-9-18(23)10-12-20/h3-14H,15,23H2,1-2H3,(H,24,26)
InChIKeyXCUMSHPESMSKNS-UHFFFAOYSA-N
XLogP4.77
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.77
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-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea
CID 108881014
1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea
CID 108894429
1-(4-aminophenyl)-1-phenyl-3-[(4-propylphenoxy)methyl]urea
CID 108879522
N-(3-aminopropyl)-N-[(2,4-dimethylphenoxy)methylcarbamoyl]formamide
CID 108870763
1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea
CID 108870801
1-[(2,4-dimethylphenoxy)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108870672
3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea
CID 108877619
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108870558
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea?
The IUPAC name of 1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea (CID 108870728) is 1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea?
The canonical SMILES for 1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea is Cc1ccc(OCNC(=O)N(c2ccccc2)c2ccc(N)cc2)c(C)c1.
What is the InChIKey of 1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea?
The InChIKey is XCUMSHPESMSKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-16-8-13-21(17(2)14-16)27-15-24-22(26)25(19-6-4-3-5-7-19)20-11-9-18(23)10-12-20/h3-14H,15,23H2,1-2H3,(H,24,26).
What are the key properties of 1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea?
1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea has a molecular weight of 361.45 g/mol, XLogP of 4.77, 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-dimethylphenoxy)methyl]-1-phenylurea is sourced from PubChem (CID 108870728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).