N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide

C33H50N2O6 — CID 18983744

IUPACN-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)CC(=O)Nc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C33H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-41-28-20-18-26(19-21-28)34-31(38)25-32(39)35-27-23-29(36)33(40)30(37)24-27/h18-21,23-24,36-37,40H,2-17,22,25H2,1H3,(H,34,38)(H,35,39)
InChIKeyQATDPHUFKPOAFW-UHFFFAOYSA-N
MW570.77 g/mol
LogP8.41
Rot. Bonds22

About N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide

N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide (PubChem CID 18983744) has the molecular formula C33H50N2O6 and a molecular weight of 570.77 g/mol. Its IUPAC name is N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide.

Molecular Properties

Compound NameN-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
PubChem CID18983744
Molecular FormulaC33H50N2O6
Molecular Weight570.77 g/mol
Exact Mass570.37
IUPAC NameN-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)CC(=O)Nc2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C33H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-41-28-20-18-26(19-21-28)34-31(38)25-32(39)35-27-23-29(36)33(40)30(37)24-27/h18-21,23-24,36-37,40H,2-17,22,25H2,1H3,(H,34,38)(H,35,39)
InChIKeyQATDPHUFKPOAFW-UHFFFAOYSA-N
XLogP8.41
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 58.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
N-(4-decoxyphenyl)butanamide
CID 143303175
2-(ethylamino)-N-(4-hexoxyphenyl)acetamide
CID 54821037
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-(4-butoxyphenyl)butanamide
CID 4939679
2-(3,5-dimethylanilino)-N-(4-hexoxyphenyl)acetamide
CID 54813396
2-(hexadecylamino)-N-(4-propoxyphenyl)acetamide
CID 54808874
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
CID 175685561
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
octyl N-(3,4,5-trihydroxyphenyl)carbamate
CID 11044693
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954

Frequently Asked Questions

What is the IUPAC name of N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide?
The IUPAC name of N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide (CID 18983744) is N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide.
What is the SMILES notation for N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide?
The canonical SMILES for N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide is CCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)CC(=O)Nc2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide?
The InChIKey is QATDPHUFKPOAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-41-28-20-18-26(19-21-28)34-31(38)25-32(39)35-27-23-29(36)33(40)30(37)24-27/h18-21,23-24,36-37,40H,2-17,22,25H2,1H3,(H,34,38)(H,35,39).
What are the key properties of N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide?
N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide has a molecular weight of 570.77 g/mol, XLogP of 8.41, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide is sourced from PubChem (CID 18983744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).