N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide

C33H50N2O4 — CID 18983779

IUPACN-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)CC(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C33H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-39-31-24-20-29(21-25-31)35-33(38)27-32(37)34-28-18-22-30(36)23-19-28/h18-25,36H,2-17,26-27H2,1H3,(H,34,37)(H,35,38)
InChIKeyLANYAYHQVUQSKK-UHFFFAOYSA-N
MW538.77 g/mol
LogP9.00
Rot. Bonds22

About N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide

N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide (PubChem CID 18983779) has the molecular formula C33H50N2O4 and a molecular weight of 538.77 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
PubChem CID18983779
Molecular FormulaC33H50N2O4
Molecular Weight538.77 g/mol
Exact Mass538.38
IUPAC NameN-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)CC(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C33H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-39-31-24-20-29(21-25-31)35-33(38)27-32(37)34-28-18-22-30(36)23-19-28/h18-25,36H,2-17,26-27H2,1H3,(H,34,37)(H,35,38)
InChIKeyLANYAYHQVUQSKK-UHFFFAOYSA-N
XLogP9.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
CID 18983744
N-(4-decoxyphenyl)butanamide
CID 143303175
4-(4-tetradecoxyanilino)phenol
CID 174780996
4-octadecoxyphenol
CID 22179059
2-(ethylamino)-N-(4-hexoxyphenyl)acetamide
CID 54821037
N-(4-dodecoxyphenyl)-3-(4-hydroxyphenyl)but-2-enamide
CID 54488959
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-(4-butoxyphenyl)butanamide
CID 4939679
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
6-(4-hexyl-3-hydroxyphenoxy)-N-(4-hydroxyphenyl)hexanamide
CID 11661279
6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
CID 175685561
2-(hexadecylamino)-N-(4-propoxyphenyl)acetamide
CID 54808874

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide?
The IUPAC name of N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide (CID 18983779) is N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide is CCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)CC(=O)Nc2ccc(O)cc2)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide?
The InChIKey is LANYAYHQVUQSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-39-31-24-20-29(21-25-31)35-33(38)27-32(37)34-28-18-22-30(36)23-19-28/h18-25,36H,2-17,26-27H2,1H3,(H,34,37)(H,35,38).
What are the key properties of N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide?
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide has a molecular weight of 538.77 g/mol, XLogP of 9.00, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide is sourced from PubChem (CID 18983779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).