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

C35H52N2O2 — CID 19960650

IUPAC1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)N(C2CCCCC2)C2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H52N2O2/c1-34(2,3)29-23-25(24-30(32(29)38)35(4,5)6)21-22-26-15-13-14-20-31(26)36-33(39)37(27-16-9-7-10-17-27)28-18-11-8-12-19-28/h13-15,20,23-24,27-28,38H,7-12,16-19,21-22H2,1-6H3,(H,36,39)
InChIKeyKZGBRRXYVPCZAE-UHFFFAOYSA-N
MW532.81 g/mol
LogP9.27
Rot. Bonds6

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

1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea (PubChem CID 19960650) has the molecular formula C35H52N2O2 and a molecular weight of 532.81 g/mol. Its IUPAC name is 1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
PubChem CID19960650
Molecular FormulaC35H52N2O2
Molecular Weight532.81 g/mol
Exact Mass532.40
IUPAC Name1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)N(C2CCCCC2)C2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H52N2O2/c1-34(2,3)29-23-25(24-30(32(29)38)35(4,5)6)21-22-26-15-13-14-20-31(26)36-33(39)37(27-16-9-7-10-17-27)28-18-11-8-12-19-28/h13-15,20,23-24,27-28,38H,7-12,16-19,21-22H2,1-6H3,(H,36,39)
InChIKeyKZGBRRXYVPCZAE-UHFFFAOYSA-N
XLogP9.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea
CID 19960526
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 19960574
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea
CID 19960522
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 19960449
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-methyl-2-(4-pyrrolidin-1-ylphenyl)propyl]urea
CID 19960533
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(2-pyridin-2-ylethyl)urea
CID 19960644
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea
CID 19960658
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
3,5-ditert-butyl-N,N-dicyclohexyl-4-hydroxybenzamide
CID 11835262
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea
CID 54098239
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
CID 88613035

Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
The IUPAC name of 1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea (CID 19960650) is 1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea.
What is the SMILES notation for 1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
The canonical SMILES for 1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea is CC(C)(C)c1cc(CCc2ccccc2NC(=O)N(C2CCCCC2)C2CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
The InChIKey is KZGBRRXYVPCZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O2/c1-34(2,3)29-23-25(24-30(32(29)38)35(4,5)6)21-22-26-15-13-14-20-31(26)36-33(39)37(27-16-9-7-10-17-27)28-18-11-8-12-19-28/h13-15,20,23-24,27-28,38H,7-12,16-19,21-22H2,1-6H3,(H,36,39).
What are the key properties of 1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea?
1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea has a molecular weight of 532.81 g/mol, XLogP of 9.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea is sourced from PubChem (CID 19960650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).