1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine

C22H38N4O3S — CID 111401469

IUPAC1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCCOCC(C)C
InChIInChI=1S/C22H38N4O3S/c1-4-23-22(24-13-8-16-29-18-19(2)3)25-17-20-9-11-21(12-10-20)30(27,28)26-14-6-5-7-15-26/h9-12,19H,4-8,13-18H2,1-3H3,(H2,23,24,25)
InChIKeyCLBBTRDCTCXAHJ-UHFFFAOYSA-N
MW438.64 g/mol
LogP2.98
Rot. Bonds11

About 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111401469) has the molecular formula C22H38N4O3S and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111401469
Molecular FormulaC22H38N4O3S
Molecular Weight438.64 g/mol
Exact Mass438.27
IUPAC Name1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCCOCC(C)C
InChIInChI=1S/C22H38N4O3S/c1-4-23-22(24-13-8-16-29-18-19(2)3)25-17-20-9-11-21(12-10-20)30(27,28)26-14-6-5-7-15-26/h9-12,19H,4-8,13-18H2,1-3H3,(H2,23,24,25)
InChIKeyCLBBTRDCTCXAHJ-UHFFFAOYSA-N
XLogP2.98
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 52.98
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-ethyl-3-(2-methoxyethyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110941636
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111401825
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401536
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402571
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111628595
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
1-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111400523
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111400522
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394522
2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111401469) is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCCOCC(C)C.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is CLBBTRDCTCXAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S/c1-4-23-22(24-13-8-16-29-18-19(2)3)25-17-20-9-11-21(12-10-20)30(27,28)26-14-6-5-7-15-26/h9-12,19H,4-8,13-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 438.64 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111401469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).