2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine

C20H35N5O2S — CID 111417005

IUPAC2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCCCC1)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1
InChIInChI=1S/C20H35N5O2S/c1-17(2)24(4)28(26,27)19-10-8-18(9-11-19)16-23-20(21-3)22-12-15-25-13-6-5-7-14-25/h8-11,17H,5-7,12-16H2,1-4H3,(H2,21,22,23)
InChIKeyYCQNKJXGTKXGGB-UHFFFAOYSA-N
MW409.60 g/mol
LogP1.87
Rot. Bonds8

About 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine

2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111417005) has the molecular formula C20H35N5O2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111417005
Molecular FormulaC20H35N5O2S
Molecular Weight409.60 g/mol
Exact Mass409.25
IUPAC Name2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCCCC1)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1
InChIInChI=1S/C20H35N5O2S/c1-17(2)24(4)28(26,27)19-10-8-18(9-11-19)16-23-20(21-3)22-12-15-25-13-6-5-7-14-25/h8-11,17H,5-7,12-16H2,1-4H3,(H2,21,22,23)
InChIKeyYCQNKJXGTKXGGB-UHFFFAOYSA-N
XLogP1.87
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 51.87
H-Bond Donors ≤ 52
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-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111324922
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111150441
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149005
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111398180
1-cyclopentyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110989791
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111971608
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111324476
1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111415621
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111939421
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine (CID 111417005) is 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine is C/N=C(\NCCN1CCCCC1)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.
What is the InChIKey of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is YCQNKJXGTKXGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S/c1-17(2)24(4)28(26,27)19-10-8-18(9-11-19)16-23-20(21-3)22-12-15-25-13-6-5-7-14-25/h8-11,17H,5-7,12-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine?
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 409.60 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111417005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).