1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea

C17H21N3O3 — CID 108894429

IUPAC1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea
SMILESCOCCOCNC(=O)N(c1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C17H21N3O3/c1-22-11-12-23-13-19-17(21)20(15-5-3-2-4-6-15)16-9-7-14(18)8-10-16/h2-10H,11-13,18H2,1H3,(H,19,21)
InChIKeySRDGIVWJPUELEN-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.74
Rot. Bonds7

About 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea

1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea (PubChem CID 108894429) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea
PubChem CID108894429
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea
SMILESCOCCOCNC(=O)N(c1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C17H21N3O3/c1-22-11-12-23-13-19-17(21)20(15-5-3-2-4-6-15)16-9-7-14(18)8-10-16/h2-10H,11-13,18H2,1H3,(H,19,21)
InChIKeySRDGIVWJPUELEN-UHFFFAOYSA-N
XLogP2.74
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Aliphatic_long_chain', '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

N'-(4-aminophenyl)-N-(2-methoxyethyl)-N'-phenyloxamide
CID 108504994
1-(4-aminophenyl)-1-phenyl-3-[(4-propylphenoxy)methyl]urea
CID 108879522
1-(4-aminophenyl)-3-[(2,4-dimethylphenoxy)methyl]-1-phenylurea
CID 108870728
1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea
CID 108881014
1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea
CID 108888323
N'-(4-aminophenyl)-N-(3-ethoxypropyl)-N'-phenyloxamide
CID 108505286
1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea
CID 108873707
3-ethoxy-1,1-diphenylurea
CID 162373128
N'-(4-aminophenyl)-N,N-bis(2-hydroxyethyl)-N'-phenyloxamide
CID 108509880
N-(2-methoxyethyl)-N',N'-diphenylbutanediamide
CID 3996534
N'-(4-aminophenyl)-N-(4-hydroxyphenyl)-N-methyl-N'-phenyloxamide
CID 108525377
N'-(4-aminophenyl)-N'-phenyl-N-pyrimidin-2-yloxamide
CID 108520702

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea?
The IUPAC name of 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea (CID 108894429) is 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea?
The canonical SMILES for 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea is COCCOCNC(=O)N(c1ccccc1)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea?
The InChIKey is SRDGIVWJPUELEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-11-12-23-13-19-17(21)20(15-5-3-2-4-6-15)16-9-7-14(18)8-10-16/h2-10H,11-13,18H2,1H3,(H,19,21).
What are the key properties of 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea?
1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea has a molecular weight of 315.37 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea is sourced from PubChem (CID 108894429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).