1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

C20H34N4O2S — CID 111019669

IUPAC1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2ccc(CS(C)(=O)=O)cc2)NCC)CC1
InChIInChI=1S/C20H34N4O2S/c1-4-12-24-13-10-19(11-14-24)23-20(21-5-2)22-15-17-6-8-18(9-7-17)16-27(3,25)26/h6-9,19H,4-5,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyLMPVGTLQJOQTNM-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.16
Rot. Bonds8

About 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine

1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111019669) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111019669
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2ccc(CS(C)(=O)=O)cc2)NCC)CC1
InChIInChI=1S/C20H34N4O2S/c1-4-12-24-13-10-19(11-14-24)23-20(21-5-2)22-15-17-6-8-18(9-7-17)16-27(3,25)26/h6-9,19H,4-5,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyLMPVGTLQJOQTNM-UHFFFAOYSA-N
XLogP2.16
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.16
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'}

Analyze 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111255907
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017912
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019234
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984654
1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111019020
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110988680
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017119
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111019669) is 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/Cc2ccc(CS(C)(=O)=O)cc2)NCC)CC1.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is LMPVGTLQJOQTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-4-12-24-13-10-19(11-14-24)23-20(21-5-2)22-15-17-6-8-18(9-7-17)16-27(3,25)26/h6-9,19H,4-5,10-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine?
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 394.59 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111019669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).