1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea

C29H35N3O2 — CID 54373638

IUPAC1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea
SMILESCC(C)(C)c1cc(C=Cc2ccccc2NC(=O)NCc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H35N3O2/c1-28(2,3)23-17-20(18-24(26(23)33)29(4,5)6)14-15-21-11-7-8-13-25(21)32-27(34)31-19-22-12-9-10-16-30-22/h7-18,33H,19H2,1-6H3,(H2,31,32,34)
InChIKeyUUYWHEQDMDKHQH-UHFFFAOYSA-N
MW457.62 g/mol
LogP6.87
Rot. Bonds5

About 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 54373638) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea
PubChem CID54373638
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea
SMILESCC(C)(C)c1cc(C=Cc2ccccc2NC(=O)NCc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H35N3O2/c1-28(2,3)23-17-20(18-24(26(23)33)29(4,5)6)14-15-21-11-7-8-13-25(21)32-27(34)31-19-22-12-9-10-16-30-22/h7-18,33H,19H2,1-6H3,(H2,31,32,34)
InChIKeyUUYWHEQDMDKHQH-UHFFFAOYSA-N
XLogP6.87
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
N'-(2-tert-butylphenyl)-N-(pyridin-2-ylmethyl)oxamide
CID 86919838
2-(2-tert-butylanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999257
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
5-hydroxy-2-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61405707
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134204
6-(2-tert-butylanilino)-2-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109370893
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(pyridin-2-ylmethyl)urea
CID 108907670
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)urea
CID 108906181
2-methyl-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]propanamide
CID 47126081

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea (CID 54373638) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea is CC(C)(C)c1cc(C=Cc2ccccc2NC(=O)NCc2ccccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is UUYWHEQDMDKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-28(2,3)23-17-20(18-24(26(23)33)29(4,5)6)14-15-21-11-7-8-13-25(21)32-27(34)31-19-22-12-9-10-16-30-22/h7-18,33H,19H2,1-6H3,(H2,31,32,34).
What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea?
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 457.62 g/mol, XLogP of 6.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 54373638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).