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

C20H34N4O2S — CID 110964941

IUPAC1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NC(C)(C)C
InChIInChI=1S/C20H34N4O2S/c1-6-21-19(23-20(3,4)5)22-14-17-9-11-18(12-10-17)27(25,26)24-13-7-8-16(2)15-24/h9-12,16H,6-8,13-15H2,1-5H3,(H2,21,22,23)
InChIKeyBFWLMMZZJAURDR-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.96
Rot. Bonds5

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

1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine (PubChem CID 110964941) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
PubChem CID110964941
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NC(C)(C)C
InChIInChI=1S/C20H34N4O2S/c1-6-21-19(23-20(3,4)5)22-14-17-9-11-18(12-10-17)27(25,26)24-13-7-8-16(2)15-24/h9-12,16H,6-8,13-15H2,1-5H3,(H2,21,22,23)
InChIKeyBFWLMMZZJAURDR-UHFFFAOYSA-N
XLogP2.96
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.96
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-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111961057
1-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523235
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-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
1-ethyl-3-(2-methoxyethyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110941636
N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide
CID 111059251
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111628595
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111232179
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine (CID 110964941) is 1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine?
The InChIKey is BFWLMMZZJAURDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-6-21-19(23-20(3,4)5)22-14-17-9-11-18(12-10-17)27(25,26)24-13-7-8-16(2)15-24/h9-12,16H,6-8,13-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine?
1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine has a molecular weight of 394.59 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 110964941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).