1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine

C18H30N4O3S — CID 111896985

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H30N4O3S/c1-3-25-13-10-20-18(19-2)21-15-16-8-7-9-17(14-16)26(23,24)22-11-5-4-6-12-22/h7-9,14H,3-6,10-13,15H2,1-2H3,(H2,19,20,21)
InChIKeyCTJKSCNUGHBVJQ-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.56
Rot. Bonds8

About 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine

1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111896985) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111896985
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H30N4O3S/c1-3-25-13-10-20-18(19-2)21-15-16-8-7-9-17(14-16)26(23,24)22-11-5-4-6-12-22/h7-9,14H,3-6,10-13,15H2,1-2H3,(H2,19,20,21)
InChIKeyCTJKSCNUGHBVJQ-UHFFFAOYSA-N
XLogP1.56
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151667
1-(3-ethoxypropyl)-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111224303
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111891807
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906539
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845370
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351188
1-(4-ethoxybutyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111944058
1-cyclopentyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110991501
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317440
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111950225
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703701

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111896985) is 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine is CCOCCN/C(=N\C)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is CTJKSCNUGHBVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-3-25-13-10-20-18(19-2)21-15-16-8-7-9-17(14-16)26(23,24)22-11-5-4-6-12-22/h7-9,14H,3-6,10-13,15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 382.53 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111896985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).