1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one

C21H28N2O2S — CID 142261072

IUPAC1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one
SMILESCOc1ccc(C(=O)CCCCNCCc2ccccc2)cc1NSC
InChIInChI=1S/C21H28N2O2S/c1-25-21-12-11-18(16-19(21)23-26-2)20(24)10-6-7-14-22-15-13-17-8-4-3-5-9-17/h3-5,8-9,11-12,16,22-23H,6-7,10,13-15H2,1-2H3
InChIKeyNMVMDDZRRVVFOK-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.57
Rot. Bonds12

About 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one

1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one (PubChem CID 142261072) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one.

Molecular Properties

Compound Name1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one
PubChem CID142261072
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one
SMILESCOc1ccc(C(=O)CCCCNCCc2ccccc2)cc1NSC
InChIInChI=1S/C21H28N2O2S/c1-25-21-12-11-18(16-19(21)23-26-2)20(24)10-6-7-14-22-15-13-17-8-4-3-5-9-17/h3-5,8-9,11-12,16,22-23H,6-7,10,13-15H2,1-2H3
InChIKeyNMVMDDZRRVVFOK-UHFFFAOYSA-N
XLogP4.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-(3-phenylpropanoyl)phenyl]-2-methylpropanamide
CID 147906172
1-(4-methoxy-3-phenylphenyl)-5-phenylpentan-1-one
CID 24989559
4-methoxy-3-(4-phenylbutanoylamino)benzamide
CID 166190408
1-(3-fluoro-4-methoxyphenyl)-3-phenylpropan-1-one
CID 43474033
4-methoxy-3-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 51090288
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-1,3-dimethylbenzimidazol-2-one
CID 11575101
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
1-[3-(ethylamino)-4-methoxyphenyl]butan-1-one
CID 172859147

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one?
The IUPAC name of 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one (CID 142261072) is 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one.
What is the SMILES notation for 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one?
The canonical SMILES for 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one is COc1ccc(C(=O)CCCCNCCc2ccccc2)cc1NSC.
What is the InChIKey of 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one?
The InChIKey is NMVMDDZRRVVFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-25-21-12-11-18(16-19(21)23-26-2)20(24)10-6-7-14-22-15-13-17-8-4-3-5-9-17/h3-5,8-9,11-12,16,22-23H,6-7,10,13-15H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one?
1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one has a molecular weight of 372.53 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(methylsulfanylamino)phenyl]-5-(2-phenylethylamino)pentan-1-one is sourced from PubChem (CID 142261072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).