1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine

C21H33N5O2S — CID 111919381

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC2CC2)cc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C21H33N5O2S/c1-22-21(24-18-12-13-26(15-18)19-4-2-3-5-19)23-14-16-6-10-20(11-7-16)29(27,28)25-17-8-9-17/h6-7,10-11,17-19,25H,2-5,8-9,12-15H2,1H3,(H2,22,23,24)
InChIKeyYPEJLRLYWTZGDW-UHFFFAOYSA-N
MW419.60 g/mol
LogP1.81
Rot. Bonds7

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine

1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111919381) has the molecular formula C21H33N5O2S and a molecular weight of 419.60 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
PubChem CID111919381
Molecular FormulaC21H33N5O2S
Molecular Weight419.60 g/mol
Exact Mass419.24
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC2CC2)cc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C21H33N5O2S/c1-22-21(24-18-12-13-26(15-18)19-4-2-3-5-19)23-14-16-6-10-20(11-7-16)29(27,28)25-17-8-9-17/h6-7,10-11,17-19,25H,2-5,8-9,12-15H2,1H3,(H2,22,23,24)
InChIKeyYPEJLRLYWTZGDW-UHFFFAOYSA-N
XLogP1.81
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111919625
1-[2-(benzenesulfonamido)ethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918333
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111919085
N-[4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111918254
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111919681
N-[(3S)-1-cyclobutylpyrrolidin-3-yl]-4-[(cyclopentylamino)methyl]benzenesulfonamide
CID 86338649
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111918546
1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
CID 111978526
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918610

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine (CID 111919381) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(S(=O)(=O)NC2CC2)cc1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is YPEJLRLYWTZGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S/c1-22-21(24-18-12-13-26(15-18)19-4-2-3-5-19)23-14-16-6-10-20(11-7-16)29(27,28)25-17-8-9-17/h6-7,10-11,17-19,25H,2-5,8-9,12-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine?
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 419.60 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111919381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).