N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

C20H25NO3S — CID 46234334

IUPACN-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCCOc1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C20H25NO3S/c1-3-24-19-8-5-4-7-16(19)15-21(2)20(23)9-6-14-25-18-12-10-17(22)11-13-18/h4-5,7-8,10-13,22H,3,6,9,14-15H2,1-2H3
InChIKeyXOGPJHBFUMCTPX-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.32
Rot. Bonds9

About N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (PubChem CID 46234334) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
PubChem CID46234334
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameN-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCCOc1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C20H25NO3S/c1-3-24-19-8-5-4-7-16(19)15-21(2)20(23)9-6-14-25-18-12-10-17(22)11-13-18/h4-5,7-8,10-13,22H,3,6,9,14-15H2,1-2H3
InChIKeyXOGPJHBFUMCTPX-UHFFFAOYSA-N
XLogP4.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (CID 46234334) is N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is CCOc1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The InChIKey is XOGPJHBFUMCTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-24-19-8-5-4-7-16(19)15-21(2)20(23)9-6-14-25-18-12-10-17(22)11-13-18/h4-5,7-8,10-13,22H,3,6,9,14-15H2,1-2H3.
What are the key properties of N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide has a molecular weight of 359.49 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 46234334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).