N-[(2S)-2-ethylhexyl]-4-octoxybenzamide

C23H39NO2 — CID 125462791

IUPACN-[(2S)-2-ethylhexyl]-4-octoxybenzamide
SMILESCCCCCCCCOc1ccc(C(=O)NC[C@@H](CC)CCCC)cc1
InChIInChI=1S/C23H39NO2/c1-4-7-9-10-11-12-18-26-22-16-14-21(15-17-22)23(25)24-19-20(6-3)13-8-5-2/h14-17,20H,4-13,18-19H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyZQVYRSVCWOLXGA-FQEVSTJZSA-N
MW361.57 g/mol
LogP6.37
Rot. Bonds15

About N-[(2S)-2-ethylhexyl]-4-octoxybenzamide

N-[(2S)-2-ethylhexyl]-4-octoxybenzamide (PubChem CID 125462791) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is N-[(2S)-2-ethylhexyl]-4-octoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-ethylhexyl]-4-octoxybenzamide
PubChem CID125462791
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC NameN-[(2S)-2-ethylhexyl]-4-octoxybenzamide
SMILESCCCCCCCCOc1ccc(C(=O)NC[C@@H](CC)CCCC)cc1
InChIInChI=1S/C23H39NO2/c1-4-7-9-10-11-12-18-26-22-16-14-21(15-17-22)23(25)24-19-20(6-3)13-8-5-2/h14-17,20H,4-13,18-19H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyZQVYRSVCWOLXGA-FQEVSTJZSA-N
XLogP6.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 133239632
4-heptoxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 98156453
4-heptoxy-N-(2-hydroxypropyl)benzamide
CID 3390549
N-[(2S)-2-ethylhexyl]-4-iodobenzamide
CID 95356323
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782
4-butoxy-N-hexadecylbenzamide
CID 4936106
4-(dimethylamino)-N-(2-ethylhexyl)benzamide
CID 60520434
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
4-heptoxy-N-methylbenzamide
CID 3291691
N-(2-ethylhexyl)-4-(4-methoxyphenoxy)butanamide
CID 2791782
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethylhexyl]-4-octoxybenzamide?
The IUPAC name of N-[(2S)-2-ethylhexyl]-4-octoxybenzamide (CID 125462791) is N-[(2S)-2-ethylhexyl]-4-octoxybenzamide.
What is the SMILES notation for N-[(2S)-2-ethylhexyl]-4-octoxybenzamide?
The canonical SMILES for N-[(2S)-2-ethylhexyl]-4-octoxybenzamide is CCCCCCCCOc1ccc(C(=O)NC[C@@H](CC)CCCC)cc1.
What is the InChIKey of N-[(2S)-2-ethylhexyl]-4-octoxybenzamide?
The InChIKey is ZQVYRSVCWOLXGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H39NO2/c1-4-7-9-10-11-12-18-26-22-16-14-21(15-17-22)23(25)24-19-20(6-3)13-8-5-2/h14-17,20H,4-13,18-19H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-ethylhexyl]-4-octoxybenzamide?
N-[(2S)-2-ethylhexyl]-4-octoxybenzamide has a molecular weight of 361.57 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethylhexyl]-4-octoxybenzamide is sourced from PubChem (CID 125462791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).