2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide

C40H64N2O4 — CID 141394776

IUPAC2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide
SMILESCCCCc1cc(CC(CCCCCCC(Cc2cc(CCCC)c(O)c(CCCC)c2)C(N)=O)C(N)=O)cc(CCCC)c1O
InChIInChI=1S/C40H64N2O4/c1-5-9-17-31-23-29(24-32(37(31)43)18-10-6-2)27-35(39(41)45)21-15-13-14-16-22-36(40(42)46)28-30-25-33(19-11-7-3)38(44)34(26-30)20-12-8-4/h23-26,35-36,43-44H,5-22,27-28H2,1-4H3,(H2,41,45)(H2,42,46)
InChIKeyWDGDTWVLGCCAAS-UHFFFAOYSA-N
MW636.96 g/mol
LogP8.80
Rot. Bonds25

About 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide

2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide (PubChem CID 141394776) has the molecular formula C40H64N2O4 and a molecular weight of 636.96 g/mol. Its IUPAC name is 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide.

Molecular Properties

Compound Name2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide
PubChem CID141394776
Molecular FormulaC40H64N2O4
Molecular Weight636.96 g/mol
Exact Mass636.49
IUPAC Name2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide
SMILESCCCCc1cc(CC(CCCCCCC(Cc2cc(CCCC)c(O)c(CCCC)c2)C(N)=O)C(N)=O)cc(CCCC)c1O
InChIInChI=1S/C40H64N2O4/c1-5-9-17-31-23-29(24-32(37(31)43)18-10-6-2)27-35(39(41)45)21-15-13-14-16-22-36(40(42)46)28-30-25-33(19-11-7-3)38(44)34(26-30)20-12-8-4/h23-26,35-36,43-44H,5-22,27-28H2,1-4H3,(H2,41,45)(H2,42,46)
InChIKeyWDGDTWVLGCCAAS-UHFFFAOYSA-N
XLogP8.80
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid
CID 23049838
4-[2-amino-3-(3,5-dibutyl-4-hydroxyphenyl)propyl]-2,6-dibutylphenol
CID 67566752
2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid
CID 118513721
2-[(4-hydroxy-3-methoxyphenyl)methyl]decanamide
CID 68625712
4-butyl-2,6-didodecylphenol
CID 66619638
2,9-dibutyldecanediamide
CID 141080467
2-hexyloctanamide
CID 87302701
2-octyldecanamide
CID 19104479
2-dodecylnonadecanamide
CID 175503182
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate
CID 175545042
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide?
The IUPAC name of 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide (CID 141394776) is 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide.
What is the SMILES notation for 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide?
The canonical SMILES for 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide is CCCCc1cc(CC(CCCCCCC(Cc2cc(CCCC)c(O)c(CCCC)c2)C(N)=O)C(N)=O)cc(CCCC)c1O.
What is the InChIKey of 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide?
The InChIKey is WDGDTWVLGCCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O4/c1-5-9-17-31-23-29(24-32(37(31)43)18-10-6-2)27-35(39(41)45)21-15-13-14-16-22-36(40(42)46)28-30-25-33(19-11-7-3)38(44)34(26-30)20-12-8-4/h23-26,35-36,43-44H,5-22,27-28H2,1-4H3,(H2,41,45)(H2,42,46).
What are the key properties of 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide?
2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide has a molecular weight of 636.96 g/mol, XLogP of 8.80, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[(3,5-dibutyl-4-hydroxyphenyl)methyl]decanediamide is sourced from PubChem (CID 141394776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).