N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

C17H27NO2S — CID 111542488

IUPACN-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCCc1ccc(C(C)NC(=O)C(C)SCC(C)CO)cc1
InChIInChI=1S/C17H27NO2S/c1-5-15-6-8-16(9-7-15)13(3)18-17(20)14(4)21-11-12(2)10-19/h6-9,12-14,19H,5,10-11H2,1-4H3,(H,18,20)
InChIKeyPCVKBURIESGNST-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.18
Rot. Bonds8

About N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (PubChem CID 111542488) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
PubChem CID111542488
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCCc1ccc(C(C)NC(=O)C(C)SCC(C)CO)cc1
InChIInChI=1S/C17H27NO2S/c1-5-15-6-8-16(9-7-15)13(3)18-17(20)14(4)21-11-12(2)10-19/h6-9,12-14,19H,5,10-11H2,1-4H3,(H,18,20)
InChIKeyPCVKBURIESGNST-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 111542629
propan-2-yl N-[1-[1-(4-ethylphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 163802237
2-amino-N-[1-(4-ethylphenyl)ethyl]hexanamide
CID 54928586
(2R)-2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928673
3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896081
2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 76887263
propan-2-yl N-[1-[1-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 15215908
N-[1-(4-ethylphenyl)ethyl]-3-oxobutanamide
CID 54896208
3-[1-(4-ethylphenyl)ethylamino]-3-oxopropanoic acid
CID 55049684
2-amino-N-[1-(4-ethylphenyl)ethyl]-3-methoxypropanamide
CID 81083669
N-[1-(4-ethylphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 4511701
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (CID 111542488) is N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is CCc1ccc(C(C)NC(=O)C(C)SCC(C)CO)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The InChIKey is PCVKBURIESGNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-15-6-8-16(9-7-15)13(3)18-17(20)14(4)21-11-12(2)10-19/h6-9,12-14,19H,5,10-11H2,1-4H3,(H,18,20).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide has a molecular weight of 309.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is sourced from PubChem (CID 111542488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).