1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

C24H33N3O2 — CID 126711787

IUPAC1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(O)cc2)CC1
InChIInChI=1S/C24H33N3O2/c1-3-7-19(2)26-16-14-22(15-17-26)27(18-20-8-5-4-6-9-20)24(29)25-21-10-12-23(28)13-11-21/h4-6,8-13,19,22,28H,3,7,14-18H2,1-2H3,(H,25,29)
InChIKeyKOQNCBJUXFURRT-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.08
Rot. Bonds7

About 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711787) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711787
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(O)cc2)CC1
InChIInChI=1S/C24H33N3O2/c1-3-7-19(2)26-16-14-22(15-17-26)27(18-20-8-5-4-6-9-20)24(29)25-21-10-12-23(28)13-11-21/h4-6,8-13,19,22,28H,3,7,14-18H2,1-2H3,(H,25,29)
InChIKeyKOQNCBJUXFURRT-UHFFFAOYSA-N
XLogP5.08
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711787) is 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(O)cc2)CC1.
What is the InChIKey of 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is KOQNCBJUXFURRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-3-7-19(2)26-16-14-22(15-17-26)27(18-20-8-5-4-6-9-20)24(29)25-21-10-12-23(28)13-11-21/h4-6,8-13,19,22,28H,3,7,14-18H2,1-2H3,(H,25,29).
What are the key properties of 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 395.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).