1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea

C37H51N3O2 — CID 19960533

IUPAC1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)NCC(C)(C)c2ccc(N3CCCC3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H51N3O2/c1-35(2,3)30-23-26(24-31(33(30)41)36(4,5)6)15-16-27-13-9-10-14-32(27)39-34(42)38-25-37(7,8)28-17-19-29(20-18-28)40-21-11-12-22-40/h9-10,13-14,17-20,23-24,41H,11-12,15-16,21-22,25H2,1-8H3,(H2,38,39,42)
InChIKeyDYJCOYCNUBWGAE-UHFFFAOYSA-N
MW569.83 g/mol
LogP8.47
Rot. Bonds8

About 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea (PubChem CID 19960533) has the molecular formula C37H51N3O2 and a molecular weight of 569.83 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea.

Molecular Properties

Compound Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea
PubChem CID19960533
Molecular FormulaC37H51N3O2
Molecular Weight569.83 g/mol
Exact Mass569.40
IUPAC Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)NCC(C)(C)c2ccc(N3CCCC3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H51N3O2/c1-35(2,3)30-23-26(24-31(33(30)41)36(4,5)6)15-16-27-13-9-10-14-32(27)39-34(42)38-25-37(7,8)28-17-19-29(20-18-28)40-21-11-12-22-40/h9-10,13-14,17-20,23-24,41H,11-12,15-16,21-22,25H2,1-8H3,(H2,38,39,42)
InChIKeyDYJCOYCNUBWGAE-UHFFFAOYSA-N
XLogP8.47
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.83
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea?
The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea (CID 19960533) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea.
What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea?
The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea is CC(C)(C)c1cc(CCc2ccccc2NC(=O)NCC(C)(C)c2ccc(N3CCCC3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea?
The InChIKey is DYJCOYCNUBWGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O2/c1-35(2,3)30-23-26(24-31(33(30)41)36(4,5)6)15-16-27-13-9-10-14-32(27)39-34(42)38-25-37(7,8)28-17-19-29(20-18-28)40-21-11-12-22-40/h9-10,13-14,17-20,23-24,41H,11-12,15-16,21-22,25H2,1-8H3,(H2,38,39,42).
What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea?
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea has a molecular weight of 569.83 g/mol, XLogP of 8.47, 8 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-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea is sourced from PubChem (CID 19960533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).