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

C30H39N3O2 — CID 19960644

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

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea (PubChem CID 19960644) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea
• PubChem CID: 19960644
• Molecular Formula: C30H39N3O2
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.30
• IUPAC Name: 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea
• SMILES: CC(C)(C)c1cc(CCc2ccccc2NC(=O)NCCc2ccccn2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C30H39N3O2/c1-29(2,3)24-19-21(20-25(27(24)34)30(4,5)6)14-15-22-11-7-8-13-26(22)33-28(35)32-18-16-23-12-9-10-17-31-23/h7-13,17,19-20,34H,14-16,18H2,1-6H3,(H2,32,33,35)
• InChIKey: JBCMEZDGLCDKQT-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea?

The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea (CID 19960644) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea.

What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea?

The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea is CC(C)(C)c1cc(CCc2ccccc2NC(=O)NCCc2ccccn2)cc(C(C)(C)C)c1O.

What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea?

The InChIKey is JBCMEZDGLCDKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-29(2,3)24-19-21(20-25(27(24)34)30(4,5)6)14-15-22-11-7-8-13-26(22)33-28(35)32-18-16-23-12-9-10-17-31-23/h7-13,17,19-20,34H,14-16,18H2,1-6H3,(H2,32,33,35).

What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea?

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea has a molecular weight of 473.66 g/mol, XLogP of 6.53, 7 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)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 19960644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).