N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide

C37H67NO3 — CID 171381733

IUPACN-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide
SMILES[2H]C([2H])(O)C(CCc1ccc(CCCCCCCC)cc1)(NC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])O
InChIInChI=1S/C37H67NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-36(41)38-37(32-39,33-40)31-30-35-28-26-34(27-29-35)24-22-20-10-8-6-4-2/h26-29,39-40H,3-25,30-33H2,1-2H3,(H,38,41)/i32D2,33D2
InChIKeyZXBNYUXVNALWDT-NIOGYDGLSA-N
MW577.97 g/mol
LogP9.62
Rot. Bonds29

About N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide

N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide (PubChem CID 171381733) has the molecular formula C37H67NO3 and a molecular weight of 577.97 g/mol. Its IUPAC name is N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide
PubChem CID171381733
Molecular FormulaC37H67NO3
Molecular Weight577.97 g/mol
Exact Mass577.54
IUPAC NameN-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide
SMILES[2H]C([2H])(O)C(CCc1ccc(CCCCCCCC)cc1)(NC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])O
InChIInChI=1S/C37H67NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-36(41)38-37(32-39,33-40)31-30-35-28-26-34(27-29-35)24-22-20-10-8-6-4-2/h26-29,39-40H,3-25,30-33H2,1-2H3,(H,38,41)/i32D2,33D2
InChIKeyZXBNYUXVNALWDT-NIOGYDGLSA-N
XLogP9.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.97
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-heptylphenyl)heptanamide
CID 101077737
ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 144607941
N-tert-butyl-2-(4-heptylphenyl)acetamide
CID 161404255
N'-dodecanoyl-4-heptylbenzohydrazide
CID 3103832
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
4-(4-hexylphenyl)butan-2-one
CID 67820742
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
CID 24905581
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-methyl-2-[4-(4-propylphenyl)butanoylamino]propanoic acid
CID 82224505

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide?
The IUPAC name of N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide (CID 171381733) is N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide.
What is the SMILES notation for N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide?
The canonical SMILES for N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide is [2H]C([2H])(O)C(CCc1ccc(CCCCCCCC)cc1)(NC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])O.
What is the InChIKey of N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide?
The InChIKey is ZXBNYUXVNALWDT-NIOGYDGLSA-N. The full InChI is InChI=1S/C37H67NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-36(41)38-37(32-39,33-40)31-30-35-28-26-34(27-29-35)24-22-20-10-8-6-4-2/h26-29,39-40H,3-25,30-33H2,1-2H3,(H,38,41)/i32D2,33D2.
What are the key properties of N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide?
N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide has a molecular weight of 577.97 g/mol, XLogP of 9.62, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dideuterio-2-[dideuterio(hydroxy)methyl]-1-hydroxy-4-(4-octylphenyl)butan-2-yl]octadecanamide is sourced from PubChem (CID 171381733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).