1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea

C37H51N3O2 — CID 19960526

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea
SMILESCCN(C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H51N3O2/c1-8-40(30-20-22-39(23-21-30)26-27-14-10-9-11-15-27)35(42)38-33-17-13-12-16-29(33)19-18-28-24-31(36(2,3)4)34(41)32(25-28)37(5,6)7/h9-17,24-25,30,41H,8,18-23,26H2,1-7H3,(H,38,42)
InChIKeySZPBPIYCOKMZDX-UHFFFAOYSA-N
MW569.83 g/mol
LogP8.29
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea

1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea (PubChem CID 19960526) has the molecular formula C37H51N3O2 and a molecular weight of 569.83 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea
PubChem CID19960526
Molecular FormulaC37H51N3O2
Molecular Weight569.83 g/mol
Exact Mass569.40
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea
SMILESCCN(C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C37H51N3O2/c1-8-40(30-20-22-39(23-21-30)26-27-14-10-9-11-15-27)35(42)38-33-17-13-12-16-29(33)19-18-28-24-31(36(2,3)4)34(41)32(25-28)37(5,6)7/h9-17,24-25,30,41H,8,18-23,26H2,1-7H3,(H,38,42)
InChIKeySZPBPIYCOKMZDX-UHFFFAOYSA-N
XLogP8.29
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.83
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea (CID 19960526) is 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea is CCN(C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea?
The InChIKey is SZPBPIYCOKMZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O2/c1-8-40(30-20-22-39(23-21-30)26-27-14-10-9-11-15-27)35(42)38-33-17-13-12-16-29(33)19-18-28-24-31(36(2,3)4)34(41)32(25-28)37(5,6)7/h9-17,24-25,30,41H,8,18-23,26H2,1-7H3,(H,38,42).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea?
1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea has a molecular weight of 569.83 g/mol, XLogP of 8.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea is sourced from PubChem (CID 19960526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).