N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide

C23H26N2OS — CID 15287741

IUPACN-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide
SMILESCC(C)(C)C#CC#CCNCCNC(=O)CSc1cccc2ccccc12
InChIInChI=1S/C23H26N2OS/c1-23(2,3)14-7-4-8-15-24-16-17-25-22(26)18-27-21-13-9-11-19-10-5-6-12-20(19)21/h5-6,9-13,24H,15-18H2,1-3H3,(H,25,26)
InChIKeyGQNZTUIPSKRHAZ-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.69
Rot. Bonds7

About N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide

N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide (PubChem CID 15287741) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide
PubChem CID15287741
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC NameN-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide
SMILESCC(C)(C)C#CC#CCNCCNC(=O)CSc1cccc2ccccc12
InChIInChI=1S/C23H26N2OS/c1-23(2,3)14-7-4-8-15-24-16-17-25-22(26)18-27-21-13-9-11-19-10-5-6-12-20(19)21/h5-6,9-13,24H,15-18H2,1-3H3,(H,25,26)
InChIKeyGQNZTUIPSKRHAZ-UHFFFAOYSA-N
XLogP3.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide?
The IUPAC name of N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide (CID 15287741) is N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide.
What is the SMILES notation for N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide?
The canonical SMILES for N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide is CC(C)(C)C#CC#CCNCCNC(=O)CSc1cccc2ccccc12.
What is the InChIKey of N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide?
The InChIKey is GQNZTUIPSKRHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-23(2,3)14-7-4-8-15-24-16-17-25-22(26)18-27-21-13-9-11-19-10-5-6-12-20(19)21/h5-6,9-13,24H,15-18H2,1-3H3,(H,25,26).
What are the key properties of N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide?
N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide has a molecular weight of 378.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,6-dimethylhepta-2,4-diynylamino)ethyl]-2-naphthalen-1-ylsulfanylacetamide is sourced from PubChem (CID 15287741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).