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

C34H46ClN3O2 — CID 19960586

IUPAC1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
SMILESCCN(CCNC(=O)Nc1cc(Cl)ccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1ccccc1
InChIInChI=1S/C34H46ClN3O2/c1-8-38(23-24-12-10-9-11-13-24)19-18-36-32(40)37-30-22-27(35)17-16-26(30)15-14-25-20-28(33(2,3)4)31(39)29(21-25)34(5,6)7/h9-13,16-17,20-22,39H,8,14-15,18-19,23H2,1-7H3,(H2,36,37,40)
InChIKeyHRALCWCOHDOFHR-UHFFFAOYSA-N
MW564.21 g/mol
LogP8.07
Rot. Bonds10

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

1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea (PubChem CID 19960586) has the molecular formula C34H46ClN3O2 and a molecular weight of 564.21 g/mol. Its IUPAC name is 1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
PubChem CID19960586
Molecular FormulaC34H46ClN3O2
Molecular Weight564.21 g/mol
Exact Mass563.33
IUPAC Name1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
SMILESCCN(CCNC(=O)Nc1cc(Cl)ccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1ccccc1
InChIInChI=1S/C34H46ClN3O2/c1-8-38(23-24-12-10-9-11-13-24)19-18-36-32(40)37-30-22-27(35)17-16-26(30)15-14-25-20-28(33(2,3)4)31(39)29(21-25)34(5,6)7/h9-13,16-17,20-22,39H,8,14-15,18-19,23H2,1-7H3,(H2,36,37,40)
InChIKeyHRALCWCOHDOFHR-UHFFFAOYSA-N
XLogP8.07
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.21
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
The IUPAC name of 1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea (CID 19960586) is 1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea.
What is the SMILES notation for 1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
The canonical SMILES for 1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea is CCN(CCNC(=O)Nc1cc(Cl)ccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1ccccc1.
What is the InChIKey of 1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
The InChIKey is HRALCWCOHDOFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN3O2/c1-8-38(23-24-12-10-9-11-13-24)19-18-36-32(40)37-30-22-27(35)17-16-26(30)15-14-25-20-28(33(2,3)4)31(39)29(21-25)34(5,6)7/h9-13,16-17,20-22,39H,8,14-15,18-19,23H2,1-7H3,(H2,36,37,40).
What are the key properties of 1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea has a molecular weight of 564.21 g/mol, XLogP of 8.07, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(ethyl)amino]ethyl]-3-[5-chloro-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea is sourced from PubChem (CID 19960586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).