1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea

C18H23N3O — CID 108888323

IUPAC1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea
SMILESCCC(CC)NC(=O)N(c1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C18H23N3O/c1-3-15(4-2)20-18(22)21(16-8-6-5-7-9-16)17-12-10-14(19)11-13-17/h5-13,15H,3-4,19H2,1-2H3,(H,20,22)
InChIKeyYKGRWEJHANVELR-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea

1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea (PubChem CID 108888323) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea
PubChem CID108888323
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea
SMILESCCC(CC)NC(=O)N(c1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C18H23N3O/c1-3-15(4-2)20-18(22)21(16-8-6-5-7-9-16)17-12-10-14(19)11-13-17/h5-13,15H,3-4,19H2,1-2H3,(H,20,22)
InChIKeyYKGRWEJHANVELR-UHFFFAOYSA-N
XLogP4.31
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

benzene;1,1-diphenyl-3-propan-2-ylurea
CID 70614789
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CID 89472592
1-(4-aminophenyl)-3-(2-methoxyethoxymethyl)-1-phenylurea
CID 108894429
4-[N-(pentan-3-ylcarbamoyl)anilino]butanoic acid
CID 61188489
3-ethoxy-1,1-diphenylurea
CID 162373128
1-(4-aminophenyl)-1-phenyl-3-[(4-propylphenoxy)methyl]urea
CID 108879522
N'-(4-aminophenyl)-N,N-bis(2-hydroxyethyl)-N'-phenyloxamide
CID 108509880
N'-(4-aminophenyl)-N-(4-hydroxyphenyl)-N-methyl-N'-phenyloxamide
CID 108525377
N'-(4-aminophenyl)-N'-phenyl-N-pyrimidin-2-yloxamide
CID 108520702
N'-(4-aminophenyl)-N-(2-methoxyethyl)-N'-phenyloxamide
CID 108504994
N-(4-aminophenyl)-N-(benzhydrylcarbamoyl)acetamide
CID 108867377
benzene-1,4-diamine;4-N,4-N-diphenylbenzene-1,4-diamine
CID 67959062

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea?
The IUPAC name of 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea (CID 108888323) is 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea.
What is the SMILES notation for 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea?
The canonical SMILES for 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea is CCC(CC)NC(=O)N(c1ccccc1)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea?
The InChIKey is YKGRWEJHANVELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-15(4-2)20-18(22)21(16-8-6-5-7-9-16)17-12-10-14(19)11-13-17/h5-13,15H,3-4,19H2,1-2H3,(H,20,22).
What are the key properties of 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea?
1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea has a molecular weight of 297.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea is sourced from PubChem (CID 108888323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).