1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea

C30H38N2O2 — CID 19960543

IUPAC1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)NCc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H38N2O2/c1-29(2,3)24-18-22(19-25(27(24)33)30(4,5)6)16-17-23-14-10-11-15-26(23)32-28(34)31-20-21-12-8-7-9-13-21/h7-15,18-19,33H,16-17,20H2,1-6H3,(H2,31,32,34)
InChIKeyWXHZQFDDGOMSEX-UHFFFAOYSA-N
MW458.65 g/mol
LogP7.09
Rot. Bonds6

About 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea

1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea (PubChem CID 19960543) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
PubChem CID19960543
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)NCc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H38N2O2/c1-29(2,3)24-18-22(19-25(27(24)33)30(4,5)6)16-17-23-14-10-11-15-26(23)32-28(34)31-20-21-12-8-7-9-13-21/h7-15,18-19,33H,16-17,20H2,1-6H3,(H2,31,32,34)
InChIKeyWXHZQFDDGOMSEX-UHFFFAOYSA-N
XLogP7.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea
CID 19960644
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea
CID 19960658
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea
CID 54098239
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea
CID 19960533
1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960650
1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea
CID 19960522
1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960586
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea
CID 19960526
1-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(1-phenylethyl)urea
CID 19960569
2-[2-(benzylcarbamoylamino)phenyl]acetamide
CID 51080430
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea (CID 19960543) is 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea is CC(C)(C)c1cc(CCc2ccccc2NC(=O)NCc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
The InChIKey is WXHZQFDDGOMSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-29(2,3)24-18-22(19-25(27(24)33)30(4,5)6)16-17-23-14-10-11-15-26(23)32-28(34)31-20-21-12-8-7-9-13-21/h7-15,18-19,33H,16-17,20H2,1-6H3,(H2,31,32,34).
What are the key properties of 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea has a molecular weight of 458.65 g/mol, XLogP of 7.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea is sourced from PubChem (CID 19960543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).