2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine

C21H29N5O2S — CID 111325934

IUPAC2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H29N5O2S/c1-23-21(24-15-17-9-11-19(12-10-17)29(22,27)28)25-16-20(26-13-5-6-14-26)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3,(H2,22,27,28)(H2,23,24,25)
InChIKeyMQQIEZDQSQQNRM-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.84
Rot. Bonds7

About 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine

2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111325934) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111325934
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H29N5O2S/c1-23-21(24-15-17-9-11-19(12-10-17)29(22,27)28)25-16-20(26-13-5-6-14-26)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3,(H2,22,27,28)(H2,23,24,25)
InChIKeyMQQIEZDQSQQNRM-UHFFFAOYSA-N
XLogP1.84
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.84
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

2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325939
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326718
N,N-dimethyl-4-[[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111326359
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326224
1-(3,3-diphenylpropyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111233611
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325863
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326028
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326851
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325814
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012424
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111304294
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine (CID 111325934) is 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(S(N)(=O)=O)cc1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is MQQIEZDQSQQNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-23-21(24-15-17-9-11-19(12-10-17)29(22,27)28)25-16-20(26-13-5-6-14-26)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3,(H2,22,27,28)(H2,23,24,25).
What are the key properties of 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine?
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 415.56 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111325934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).