2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide

C32H48N2O4 — CID 141374691

IUPAC2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide
SMILESCc1c(O)ccc(CC(CCCCC(Cc2ccc(O)c(C)c2C(C)(C)C)C(N)=O)C(N)=O)c1C(C)(C)C
InChIInChI=1S/C32H48N2O4/c1-19-25(35)15-13-21(27(19)31(3,4)5)17-23(29(33)37)11-9-10-12-24(30(34)38)18-22-14-16-26(36)20(2)28(22)32(6,7)8/h13-16,23-24,35-36H,9-12,17-18H2,1-8H3,(H2,33,37)(H2,34,38)
InChIKeyVLGNFVPGNFQBNQ-UHFFFAOYSA-N
MW524.75 g/mol
LogP5.86
Rot. Bonds11

About 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide

2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide (PubChem CID 141374691) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide.

Molecular Properties

Compound Name2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide
PubChem CID141374691
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Name2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide
SMILESCc1c(O)ccc(CC(CCCCC(Cc2ccc(O)c(C)c2C(C)(C)C)C(N)=O)C(N)=O)c1C(C)(C)C
InChIInChI=1S/C32H48N2O4/c1-19-25(35)15-13-21(27(19)31(3,4)5)17-23(29(33)37)11-9-10-12-24(30(34)38)18-22-14-16-26(36)20(2)28(22)32(6,7)8/h13-16,23-24,35-36H,9-12,17-18H2,1-8H3,(H2,33,37)(H2,34,38)
InChIKeyVLGNFVPGNFQBNQ-UHFFFAOYSA-N
XLogP5.86
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)
CID 90004
1,2-Bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamoyl)hydrazine
CID 61916
N,N'-1,3-Propanediylbis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)
CID 112321
(4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 44400748
3-(2-Hydroxy-1-naphthyl)propanamide
CID 44322673
4-[4-(3,5-dimethylphenyl)-3-hydroxyphenyl]-N,4-dimethylpentanamide
CID 44431950
6-[4-(3,5-dimethylphenyl)-3-hydroxyphenyl]-N,6-dimethylheptanamide
CID 44431952
2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetamide
CID 20345950
(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanamide
CID 12962931
(3R,4S)-3,4-bis(4-hydroxyphenyl)hexanamide
CID 12962933
(5aR,11bS)-9-hydroxy-5,5,11b-trimethyl-8-propan-2-yl-1,2,4,5a,6,7-hexahydrobenzo[g][2]benzazepin-3-one
CID 71451252
(5R,6R)-5,6-bis(4-hydroxyphenyl)-N,6-dimethyloctanamide
CID 73348217

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide?
The IUPAC name of 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide (CID 141374691) is 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide.
What is the SMILES notation for 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide?
The canonical SMILES for 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide is Cc1c(O)ccc(CC(CCCCC(Cc2ccc(O)c(C)c2C(C)(C)C)C(N)=O)C(N)=O)c1C(C)(C)C.
What is the InChIKey of 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide?
The InChIKey is VLGNFVPGNFQBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O4/c1-19-25(35)15-13-21(27(19)31(3,4)5)17-23(29(33)37)11-9-10-12-24(30(34)38)18-22-14-16-26(36)20(2)28(22)32(6,7)8/h13-16,23-24,35-36H,9-12,17-18H2,1-8H3,(H2,33,37)(H2,34,38).
What are the key properties of 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide?
2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide has a molecular weight of 524.75 g/mol, XLogP of 5.86, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(2-tert-butyl-4-hydroxy-3-methylphenyl)methyl]octanediamide is sourced from PubChem (CID 141374691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).