15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide

C44H80N2O4 — CID 101321577

IUPAC15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
SMILESCCCC(O)CCCCCCCCCCCCCC(=O)NCc1cccc(CNC(=O)CCCCCCCCCCCCCC(O)CCC)c1
InChIInChI=1S/C44H80N2O4/c1-3-28-41(47)32-23-19-15-11-7-5-9-13-17-21-25-34-43(49)45-37-39-30-27-31-40(36-39)38-46-44(50)35-26-22-18-14-10-6-8-12-16-20-24-33-42(48)29-4-2/h27,30-31,36,41-42,47-48H,3-26,28-29,32-35,37-38H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyADNSALZOJTZYPG-UHFFFAOYSA-N
MW701.13 g/mol
LogP11.38
Rot. Bonds36

About 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide

15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide (PubChem CID 101321577) has the molecular formula C44H80N2O4 and a molecular weight of 701.13 g/mol. Its IUPAC name is 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide.

Molecular Properties

Compound Name15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
PubChem CID101321577
Molecular FormulaC44H80N2O4
Molecular Weight701.13 g/mol
Exact Mass700.61
IUPAC Name15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
SMILESCCCC(O)CCCCCCCCCCCCCC(=O)NCc1cccc(CNC(=O)CCCCCCCCCCCCCC(O)CCC)c1
InChIInChI=1S/C44H80N2O4/c1-3-28-41(47)32-23-19-15-11-7-5-9-13-17-21-25-34-43(49)45-37-39-30-27-31-40(36-39)38-46-44(50)35-26-22-18-14-10-6-8-12-16-20-24-33-42(48)29-4-2/h27,30-31,36,41-42,47-48H,3-26,28-29,32-35,37-38H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyADNSALZOJTZYPG-UHFFFAOYSA-N
XLogP11.38
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 511.38
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-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
N-[(3-hydroxyphenyl)methyl]hexanamide
CID 61017300
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
N-benzylundecanamide
CID 5078198
N-[[2-(aminomethyl)phenyl]methyl]-6-hydroxyoctadecanamide
CID 101321543
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
N-[[3-(difluoromethoxy)phenyl]methyl]pentanamide
CID 49337433
5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide
CID 107910785
12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide
CID 70182552
7-hydroxy-N-octadecyloctadecanamide
CID 57160535

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide?
The IUPAC name of 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide (CID 101321577) is 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide.
What is the SMILES notation for 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide?
The canonical SMILES for 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide is CCCC(O)CCCCCCCCCCCCCC(=O)NCc1cccc(CNC(=O)CCCCCCCCCCCCCC(O)CCC)c1.
What is the InChIKey of 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide?
The InChIKey is ADNSALZOJTZYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N2O4/c1-3-28-41(47)32-23-19-15-11-7-5-9-13-17-21-25-34-43(49)45-37-39-30-27-31-40(36-39)38-46-44(50)35-26-22-18-14-10-6-8-12-16-20-24-33-42(48)29-4-2/h27,30-31,36,41-42,47-48H,3-26,28-29,32-35,37-38H2,1-2H3,(H,45,49)(H,46,50).
What are the key properties of 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide?
15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide has a molecular weight of 701.13 g/mol, XLogP of 11.38, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide is sourced from PubChem (CID 101321577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).