1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine

C22H38N4O3S — CID 111573785

IUPAC1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C22H38N4O3S/c1-22(2,3)30(27,28)16-13-24-21(23-4)25-17-20(26-14-7-6-8-15-26)18-9-11-19(29-5)12-10-18/h9-12,20H,6-8,13-17H2,1-5H3,(H2,23,24,25)
InChIKeyNOTNTMKQBWDQIH-UHFFFAOYSA-N
MW438.64 g/mol
LogP2.60
Rot. Bonds8

About 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine

1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine (PubChem CID 111573785) has the molecular formula C22H38N4O3S and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
PubChem CID111573785
Molecular FormulaC22H38N4O3S
Molecular Weight438.64 g/mol
Exact Mass438.27
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C22H38N4O3S/c1-22(2,3)30(27,28)16-13-24-21(23-4)25-17-20(26-14-7-6-8-15-26)18-9-11-19(29-5)12-10-18/h9-12,20H,6-8,13-17H2,1-5H3,(H2,23,24,25)
InChIKeyNOTNTMKQBWDQIH-UHFFFAOYSA-N
XLogP2.60
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111308914
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111309004
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967387
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967386
N-[2-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111291685
1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111573856
3-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111308867
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111710093
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111308827
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308818
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111223032
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111291855

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine (CID 111573785) is 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine is C/N=C(\NCCS(=O)(=O)C(C)(C)C)NCC(c1ccc(OC)cc1)N1CCCCC1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The InChIKey is NOTNTMKQBWDQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S/c1-22(2,3)30(27,28)16-13-24-21(23-4)25-17-20(26-14-7-6-8-15-26)18-9-11-19(29-5)12-10-18/h9-12,20H,6-8,13-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine?
1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine has a molecular weight of 438.64 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111573785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).