1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine

C20H32N4O2S — CID 111961057

IUPAC1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NC1CC1C
InChIInChI=1S/C20H32N4O2S/c1-4-21-20(23-19-12-16(19)3)22-13-17-7-9-18(10-8-17)27(25,26)24-11-5-6-15(2)14-24/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyCGJXWDFLXCTIJI-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.57
Rot. Bonds6

About 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine

1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine (PubChem CID 111961057) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
PubChem CID111961057
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NC1CC1C
InChIInChI=1S/C20H32N4O2S/c1-4-21-20(23-19-12-16(19)3)22-13-17-7-9-18(10-8-17)27(25,26)24-11-5-6-15(2)14-24/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyCGJXWDFLXCTIJI-UHFFFAOYSA-N
XLogP2.57
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 110964941
1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523235
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111962290
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111059257
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111961455
1-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111140462
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 1452453
N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide
CID 111059251
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine (CID 111961057) is 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NC1CC1C.
What is the InChIKey of 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine?
The InChIKey is CGJXWDFLXCTIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-4-21-20(23-19-12-16(19)3)22-13-17-7-9-18(10-8-17)27(25,26)24-11-5-6-15(2)14-24/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine?
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine has a molecular weight of 392.57 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 111961057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).