3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide

C36H41N3O3 — CID 23370061

IUPAC3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccccc2NC(=O)N(Cc2ccccc2)Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H41N3O3/c1-35(2,3)28-21-27(22-29(32(28)40)36(4,5)6)33(41)37-30-19-13-14-20-31(30)38-34(42)39(23-25-15-9-7-10-16-25)24-26-17-11-8-12-18-26/h7-22,40H,23-24H2,1-6H3,(H,37,41)(H,38,42)
InChIKeyILPUJHFAISEGEI-UHFFFAOYSA-N
MW563.74 g/mol
LogP8.47
Rot. Bonds7

About 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide

3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide (PubChem CID 23370061) has the molecular formula C36H41N3O3 and a molecular weight of 563.74 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide
PubChem CID23370061
Molecular FormulaC36H41N3O3
Molecular Weight563.74 g/mol
Exact Mass563.31
IUPAC Name3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccccc2NC(=O)N(Cc2ccccc2)Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H41N3O3/c1-35(2,3)28-21-27(22-29(32(28)40)36(4,5)6)33(41)37-30-19-13-14-20-31(30)38-34(42)39(23-25-15-9-7-10-16-25)24-26-17-11-8-12-18-26/h7-22,40H,23-24H2,1-6H3,(H,37,41)(H,38,42)
InChIKeyILPUJHFAISEGEI-UHFFFAOYSA-N
XLogP8.47
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]phenyl]-4-methylpiperazine-1-carboxamide
CID 23370068
1,1-dibenzyl-3-(2-sulfanylphenyl)urea
CID 108886407
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-4-hydroxy-N-(3-phenylmethoxy-2-pyridinyl)benzamide
CID 139945086
3,5-ditert-butyl-4-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 134094104
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 17132467
3,5-ditert-butyl-4-hydroxy-N-(1-phenylpropylideneamino)benzamide
CID 139795293
N-benzyl-2-[(4-tert-butylbenzoyl)amino]-N-methylbenzamide
CID 4937393
3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 54076657
1-(2-aminoethyl)-1-benzyl-3-(2-fluorophenyl)urea
CID 61014414
N-(2-tert-butylphenyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259557

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide?
The IUPAC name of 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide (CID 23370061) is 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide is CC(C)(C)c1cc(C(=O)Nc2ccccc2NC(=O)N(Cc2ccccc2)Cc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide?
The InChIKey is ILPUJHFAISEGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O3/c1-35(2,3)28-21-27(22-29(32(28)40)36(4,5)6)33(41)37-30-19-13-14-20-31(30)38-34(42)39(23-25-15-9-7-10-16-25)24-26-17-11-8-12-18-26/h7-22,40H,23-24H2,1-6H3,(H,37,41)(H,38,42).
What are the key properties of 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide?
3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide has a molecular weight of 563.74 g/mol, XLogP of 8.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[2-(dibenzylcarbamoylamino)phenyl]-4-hydroxybenzamide is sourced from PubChem (CID 23370061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).