N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide

C32H57NO3S — CID 71324355

IUPACN-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCNC(C)=O)SCc1ccccc1
InChIInChI=1S/C32H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-35-27-32(37-29-31-22-17-16-18-23-31)28-36-26-21-19-24-33-30(2)34/h16-18,22-23,32H,3-15,19-21,24-29H2,1-2H3,(H,33,34)
InChIKeyQUBPGCNRWAWFIP-UHFFFAOYSA-N
MW535.88 g/mol
LogP8.72
Rot. Bonds27

About N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide

N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide (PubChem CID 71324355) has the molecular formula C32H57NO3S and a molecular weight of 535.88 g/mol. Its IUPAC name is N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide
PubChem CID71324355
Molecular FormulaC32H57NO3S
Molecular Weight535.88 g/mol
Exact Mass535.41
IUPAC NameN-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCNC(C)=O)SCc1ccccc1
InChIInChI=1S/C32H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-35-27-32(37-29-31-22-17-16-18-23-31)28-36-26-21-19-24-33-30(2)34/h16-18,22-23,32H,3-15,19-21,24-29H2,1-2H3,(H,33,34)
InChIKeyQUBPGCNRWAWFIP-UHFFFAOYSA-N
XLogP8.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.88
LogP ≤ 58.72
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-[6-(2-phenylethoxy)hexyl]acetamide
CID 67657412
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine
CID 10304108
N-nonadecylacetamide
CID 54574805
N-hexylacetamide
CID 24129
N-pentadecylacetamide
CID 12009452
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
decyl N-(4-phenylbutyl)carbamate
CID 101211373
N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
CID 18970877

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide?
The IUPAC name of N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide (CID 71324355) is N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide.
What is the SMILES notation for N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide?
The canonical SMILES for N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide is CCCCCCCCCCCCCCCCOCC(COCCCCNC(C)=O)SCc1ccccc1.
What is the InChIKey of N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide?
The InChIKey is QUBPGCNRWAWFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-35-27-32(37-29-31-22-17-16-18-23-31)28-36-26-21-19-24-33-30(2)34/h16-18,22-23,32H,3-15,19-21,24-29H2,1-2H3,(H,33,34).
What are the key properties of N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide?
N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide has a molecular weight of 535.88 g/mol, XLogP of 8.72, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide is sourced from PubChem (CID 71324355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).