2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide

C18H29N3OS — CID 109484890

IUPAC2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccc(C)c(OC)c2)CCS1
InChIInChI=1S/C18H29N3OS/c1-5-16-13-21(10-11-23-16)18(19-3)20-9-8-15-7-6-14(2)17(12-15)22-4/h6-7,12,16H,5,8-11,13H2,1-4H3,(H,19,20)
InChIKeyPAGUZAONKOIWAN-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.95
Rot. Bonds5

About 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide

2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109484890) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109484890
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCc2ccc(C)c(OC)c2)CCS1
InChIInChI=1S/C18H29N3OS/c1-5-16-13-21(10-11-23-16)18(19-3)20-9-8-15-7-6-14(2)17(12-15)22-4/h6-7,12,16H,5,8-11,13H2,1-4H3,(H,19,20)
InChIKeyPAGUZAONKOIWAN-UHFFFAOYSA-N
XLogP2.95
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N'-methyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 109487314
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109487206
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486355
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485522
3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109486377
2-ethyl-N-[2-[(3-methoxyphenyl)methoxy]ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109485750
N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486079
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754
2-ethyl-N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486303
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide (CID 109484890) is 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCCc2ccc(C)c(OC)c2)CCS1.
What is the InChIKey of 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is PAGUZAONKOIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-5-16-13-21(10-11-23-16)18(19-3)20-9-8-15-7-6-14(2)17(12-15)22-4/h6-7,12,16H,5,8-11,13H2,1-4H3,(H,19,20).
What are the key properties of 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide?
2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 335.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109484890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).