N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide

C16H26N2OS — CID 141361853

IUPACN-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide
SMILESCCCCSc1cccc(CCNCN(C)C(C)=O)c1
InChIInChI=1S/C16H26N2OS/c1-4-5-11-20-16-8-6-7-15(12-16)9-10-17-13-18(3)14(2)19/h6-8,12,17H,4-5,9-11,13H2,1-3H3
InChIKeyQWNOEKMDBMNNBP-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.15
Rot. Bonds9

About N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide

N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide (PubChem CID 141361853) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide
PubChem CID141361853
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide
SMILESCCCCSc1cccc(CCNCN(C)C(C)=O)c1
InChIInChI=1S/C16H26N2OS/c1-4-5-11-20-16-8-6-7-15(12-16)9-10-17-13-18(3)14(2)19/h6-8,12,17H,4-5,9-11,13H2,1-3H3
InChIKeyQWNOEKMDBMNNBP-UHFFFAOYSA-N
XLogP3.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide?
The IUPAC name of N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide (CID 141361853) is N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide?
The canonical SMILES for N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide is CCCCSc1cccc(CCNCN(C)C(C)=O)c1.
What is the InChIKey of N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide?
The InChIKey is QWNOEKMDBMNNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-4-5-11-20-16-8-6-7-15(12-16)9-10-17-13-18(3)14(2)19/h6-8,12,17H,4-5,9-11,13H2,1-3H3.
What are the key properties of N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide?
N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide has a molecular weight of 294.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-butylsulfanylphenyl)ethylamino]methyl]-N-methylacetamide is sourced from PubChem (CID 141361853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).