3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea

C36H48FN3O2 — CID 19960494

IUPAC3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C36H48FN3O2/c1-35(2,3)30-22-26(23-31(33(30)41)36(4,5)6)12-15-27-10-8-9-11-32(27)38-34(42)39(7)29-18-20-40(21-19-29)24-25-13-16-28(37)17-14-25/h8-11,13-14,16-17,22-23,29,41H,12,15,18-21,24H2,1-7H3,(H,38,42)
InChIKeyGILBORGNAXZRBG-UHFFFAOYSA-N
MW573.80 g/mol
LogP8.04
Rot. Bonds7

About 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea

3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea (PubChem CID 19960494) has the molecular formula C36H48FN3O2 and a molecular weight of 573.80 g/mol. Its IUPAC name is 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea
PubChem CID19960494
Molecular FormulaC36H48FN3O2
Molecular Weight573.80 g/mol
Exact Mass573.37
IUPAC Name3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C36H48FN3O2/c1-35(2,3)30-22-26(23-31(33(30)41)36(4,5)6)12-15-27-10-8-9-11-32(27)38-34(42)39(7)29-18-20-40(21-19-29)24-25-13-16-28(37)17-14-25/h8-11,13-14,16-17,22-23,29,41H,12,15,18-21,24H2,1-7H3,(H,38,42)
InChIKeyGILBORGNAXZRBG-UHFFFAOYSA-N
XLogP8.04
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-Diisopropyl-phenyl)-3-[2-(2-hydroxy-benzylamino)-3-phenyl-propyl]-urea
CID 44297193
1-(2,6-Diisopropyl-phenyl)-3-[2-(2-hydroxy-benzylamino)-2-phenyl-ethyl]-urea
CID 44296950
1-(2,6-Diisopropyl-phenyl)-3-[2-(3-dimethylaminomethyl-4-hydroxy-benzylamino)-2-phenyl-ethyl]-urea
CID 44297006
3-[2-(Diethylaminomethyl)phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 51085388
1-(4-Fluorobenzyl)-1-(2-hydroxy-5-methylbenzyl)-3-phenylurea
CID 46229377
1-(4-Fluorobenzyl)-1-(2-hydroxy-3,5-dimethylbenzyl)-3-phenylurea
CID 46229380
1-(2-Hydroxy-5-methylbenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229406
1-(2-Hydroxy-3,5-dimethylbenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229409
3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea
CID 71723872
N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidine-1-carboxamide
CID 71723874
3-[4-[(Z)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea
CID 71724018
N-[4-[(Z)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidine-1-carboxamide
CID 71724020

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea (CID 19960494) is 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea is CN(C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea?
The InChIKey is GILBORGNAXZRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48FN3O2/c1-35(2,3)30-22-26(23-31(33(30)41)36(4,5)6)12-15-27-10-8-9-11-32(27)38-34(42)39(7)29-18-20-40(21-19-29)24-25-13-16-28(37)17-14-25/h8-11,13-14,16-17,22-23,29,41H,12,15,18-21,24H2,1-7H3,(H,38,42).
What are the key properties of 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea?
3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea has a molecular weight of 573.80 g/mol, XLogP of 8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 19960494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).