1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C17H37N5O2S — CID 111786203

IUPAC1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCCN1CCCCC1C
InChIInChI=1S/C17H37N5O2S/c1-6-18-16(20-14-17(3,4)21-25(5,23)24)19-11-9-13-22-12-8-7-10-15(22)2/h15,21H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyJBUWPGMXQGVIRG-UHFFFAOYSA-N
MW375.58 g/mol
LogP1.13
Rot. Bonds9

About 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111786203) has the molecular formula C17H37N5O2S and a molecular weight of 375.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111786203
Molecular FormulaC17H37N5O2S
Molecular Weight375.58 g/mol
Exact Mass375.27
IUPAC Name1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCCN1CCCCC1C
InChIInChI=1S/C17H37N5O2S/c1-6-18-16(20-14-17(3,4)21-25(5,23)24)19-11-9-13-22-12-8-7-10-15(22)2/h15,21H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyJBUWPGMXQGVIRG-UHFFFAOYSA-N
XLogP1.13
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 51.13
H-Bond Donors ≤ 53
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-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111573643
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111716290
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111797036
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111314112
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111370313
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111657779
2-(cyclopropylmethyl)-1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111869440
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147729
N-cyclopropyl-4-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]butanamide
CID 111370291
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111965789
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111831473
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833531

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111786203) is 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCCN1CCCCC1C.
What is the InChIKey of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is JBUWPGMXQGVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O2S/c1-6-18-16(20-14-17(3,4)21-25(5,23)24)19-11-9-13-22-12-8-7-10-15(22)2/h15,21H,6-14H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 375.58 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111786203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).