1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C21H30N4O3S — CID 111614453

IUPAC1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)c(OC)c1C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30N4O3S/c1-6-22-21(25-14-19-16(3)20(28-4)15(2)13-24-19)23-12-11-17-7-9-18(10-8-17)29(5,26)27/h7-10,13H,6,11-12,14H2,1-5H3,(H2,22,23,25)
InChIKeyMVUDINCQUDCGNT-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.41
Rot. Bonds8

About 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614453) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614453
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)c(OC)c1C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H30N4O3S/c1-6-22-21(25-14-19-16(3)20(28-4)15(2)13-24-19)23-12-11-17-7-9-18(10-8-17)29(5,26)27/h7-10,13H,6,11-12,14H2,1-5H3,(H2,22,23,25)
InChIKeyMVUDINCQUDCGNT-UHFFFAOYSA-N
XLogP2.41
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589737
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111213459
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198772
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylguanidine
CID 111225861
3-[2-[[N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670400
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191749
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111588520
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-(4-ethoxybutyl)-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111945685
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417017
2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613479
2-[[N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365894

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614453) is 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\Cc1ncc(C)c(OC)c1C)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is MVUDINCQUDCGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-6-22-21(25-14-19-16(3)20(28-4)15(2)13-24-19)23-12-11-17-7-9-18(10-8-17)29(5,26)27/h7-10,13H,6,11-12,14H2,1-5H3,(H2,22,23,25).
What are the key properties of 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 418.56 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).