3-(2-hydroxyethoxy)-N-octadecanoylbenzamide

C27H45NO4 — CID 142668873

IUPAC3-(2-hydroxyethoxy)-N-octadecanoylbenzamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(=O)c1cccc(OCCO)c1
InChIInChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(30)28-27(31)24-18-17-19-25(23-24)32-22-21-29/h17-19,23,29H,2-16,20-22H2,1H3,(H,28,30,31)
InChIKeyBJOSJKVLLLGPQZ-UHFFFAOYSA-N
MW447.66 g/mol
LogP6.58
Rot. Bonds20

About 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide

3-(2-hydroxyethoxy)-N-octadecanoylbenzamide (PubChem CID 142668873) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide.

Molecular Properties

Compound Name3-(2-hydroxyethoxy)-N-octadecanoylbenzamide
PubChem CID142668873
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Name3-(2-hydroxyethoxy)-N-octadecanoylbenzamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(=O)c1cccc(OCCO)c1
InChIInChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(30)28-27(31)24-18-17-19-25(23-24)32-22-21-29/h17-19,23,29H,2-16,20-22H2,1H3,(H,28,30,31)
InChIKeyBJOSJKVLLLGPQZ-UHFFFAOYSA-N
XLogP6.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-octadecanoylbenzamide
CID 142668969
3-hexoxybenzohydrazide
CID 54793158
3-heptoxybenzohydrazide
CID 54793165
4-dodecoxy-N-tridecanoylbenzamide
CID 14273876
3-pentoxybenzohydrazide
CID 54793157
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
methyl 3-octoxybenzoate
CID 72706029
1-(3-henicosoxyphenyl)ethanone
CID 23127401
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide?
The IUPAC name of 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide (CID 142668873) is 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide.
What is the SMILES notation for 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide?
The canonical SMILES for 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide is CCCCCCCCCCCCCCCCCC(=O)NC(=O)c1cccc(OCCO)c1.
What is the InChIKey of 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide?
The InChIKey is BJOSJKVLLLGPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(30)28-27(31)24-18-17-19-25(23-24)32-22-21-29/h17-19,23,29H,2-16,20-22H2,1H3,(H,28,30,31).
What are the key properties of 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide?
3-(2-hydroxyethoxy)-N-octadecanoylbenzamide has a molecular weight of 447.66 g/mol, XLogP of 6.58, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxy)-N-octadecanoylbenzamide is sourced from PubChem (CID 142668873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).