2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine

C18H31N5O2S — CID 111320490

IUPAC2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C18H31N5O2S/c1-18(2,23-10-5-4-6-11-23)14-22-17(20-3)21-13-15-8-7-9-16(12-15)26(19,24)25/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H2,19,24,25)(H2,20,21,22)
InChIKeyXUUXBUODOICNGA-UHFFFAOYSA-N
MW381.55 g/mol
LogP1.26
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111320490) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111320490
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C18H31N5O2S/c1-18(2,23-10-5-4-6-11-23)14-22-17(20-3)21-13-15-8-7-9-16(12-15)26(19,24)25/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H2,19,24,25)(H2,20,21,22)
InChIKeyXUUXBUODOICNGA-UHFFFAOYSA-N
XLogP1.26
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 51.26
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

1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320211
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111320243
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111320938
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111948004
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319966
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795794
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795786
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111320918
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319968
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111321224
N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383745
N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320034

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111320490) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is XUUXBUODOICNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-18(2,23-10-5-4-6-11-23)14-22-17(20-3)21-13-15-8-7-9-16(12-15)26(19,24)25/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H2,19,24,25)(H2,20,21,22).
What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 381.55 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111320490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).