N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide

C17H25NO2S — CID 60542182

IUPACN-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide
SMILESCc1cc(C)cc(OCCCSC(C)C(=O)NC2CC2)c1
InChIInChI=1S/C17H25NO2S/c1-12-9-13(2)11-16(10-12)20-7-4-8-21-14(3)17(19)18-15-5-6-15/h9-11,14-15H,4-8H2,1-3H3,(H,18,19)
InChIKeyHDFGLYJXXNORBC-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.47
Rot. Bonds8

About N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide

N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide (PubChem CID 60542182) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide
PubChem CID60542182
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide
SMILESCc1cc(C)cc(OCCCSC(C)C(=O)NC2CC2)c1
InChIInChI=1S/C17H25NO2S/c1-12-9-13(2)11-16(10-12)20-7-4-8-21-14(3)17(19)18-15-5-6-15/h9-11,14-15H,4-8H2,1-3H3,(H,18,19)
InChIKeyHDFGLYJXXNORBC-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide?
The IUPAC name of N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide (CID 60542182) is N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide.
What is the SMILES notation for N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide?
The canonical SMILES for N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide is Cc1cc(C)cc(OCCCSC(C)C(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide?
The InChIKey is HDFGLYJXXNORBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12-9-13(2)11-16(10-12)20-7-4-8-21-14(3)17(19)18-15-5-6-15/h9-11,14-15H,4-8H2,1-3H3,(H,18,19).
What are the key properties of N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide?
N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide has a molecular weight of 307.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]propanamide is sourced from PubChem (CID 60542182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).