1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

C19H32N4O3S — CID 111837271

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H32N4O3S/c1-4-20-19(22-15-16-7-6-13-23(16)5-2)21-12-14-26-17-8-10-18(11-9-17)27(3,24)25/h8-11,16H,4-7,12-15H2,1-3H3,(H2,20,21,22)
InChIKeyAPCXLNOSPVPPEO-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.51
Rot. Bonds9

About 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (PubChem CID 111837271) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
PubChem CID111837271
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H32N4O3S/c1-4-20-19(22-15-16-7-6-13-23(16)5-2)21-12-14-26-17-8-10-18(11-9-17)27(3,24)25/h8-11,16H,4-7,12-15H2,1-3H3,(H2,20,21,22)
InChIKeyAPCXLNOSPVPPEO-UHFFFAOYSA-N
XLogP1.51
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410321
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513673
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839637
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111263070
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111836165
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833371
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261564
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111759112
4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111260458

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (CID 111837271) is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is CCN/C(=N\CC1CCCN1CC)NCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The InChIKey is APCXLNOSPVPPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-4-20-19(22-15-16-7-6-13-23(16)5-2)21-12-14-26-17-8-10-18(11-9-17)27(3,24)25/h8-11,16H,4-7,12-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine has a molecular weight of 396.56 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111837271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).