N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide

C20H25NO3S — CID 21368216

IUPACN-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)NCCSCc2ccccc2)cc1
InChIInChI=1S/C20H25NO3S/c1-23-18-9-11-19(12-10-18)24-14-5-8-20(22)21-13-15-25-16-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-16H2,1H3,(H,21,22)
InChIKeyQLXDUSKSDPVJNY-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.90
Rot. Bonds11

About N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide

N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide (PubChem CID 21368216) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide
PubChem CID21368216
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameN-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)NCCSCc2ccccc2)cc1
InChIInChI=1S/C20H25NO3S/c1-23-18-9-11-19(12-10-18)24-14-5-8-20(22)21-13-15-25-16-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-16H2,1H3,(H,21,22)
InChIKeyQLXDUSKSDPVJNY-UHFFFAOYSA-N
XLogP3.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(4-methylphenoxy)butanamide
CID 21367179
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
(2S)-N-(2-benzylsulfanylethyl)-2-(4-methoxyphenoxy)propanamide
CID 42115635
N-benzyl-3-(4-methoxyphenoxy)propanamide
CID 974838
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210258
N-ethyl-4-(4-methoxyphenoxy)butanamide
CID 21173657
2-[2-[2-(4-methoxyphenyl)ethylsulfanyl]ethylamino]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]acetamide
CID 46899391
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7874743
N-[2-(ethylamino)ethyl]-4-(4-methoxyphenoxy)butanamide;hydrochloride
CID 119504704
2-benzylsulfanyl-N-(2-phenoxyethyl)acetamide
CID 30349604
N-[3-(4-methoxyphenoxy)propyl]-4-(methylamino)butanamide;hydrochloride
CID 119747931
(2S)-N-(2-benzylsulfanylethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9470322

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide (CID 21368216) is N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide is COc1ccc(OCCCC(=O)NCCSCc2ccccc2)cc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide?
The InChIKey is QLXDUSKSDPVJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-23-18-9-11-19(12-10-18)24-14-5-8-20(22)21-13-15-25-16-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-16H2,1H3,(H,21,22).
What are the key properties of N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide?
N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide has a molecular weight of 359.49 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 21368216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).