2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine

C21H36N4O3S — CID 109492932

IUPAC2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NC[C@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C21H36N4O3S/c1-6-22-20(23-14-18-8-7-13-25(18)29(5,27)28)24-15-19(26)16-9-11-17(12-10-16)21(2,3)4/h9-12,18-19,26H,6-8,13-15H2,1-5H3,(H2,22,23,24)/t18-,19?/m1/s1
InChIKeyPMBFBWBDISXQQB-MRTLOADZSA-N
MW424.61 g/mol
LogP2.00
Rot. Bonds7

About 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine (PubChem CID 109492932) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
PubChem CID109492932
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NC[C@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C21H36N4O3S/c1-6-22-20(23-14-18-8-7-13-25(18)29(5,27)28)24-15-19(26)16-9-11-17(12-10-16)21(2,3)4/h9-12,18-19,26H,6-8,13-15H2,1-5H3,(H2,22,23,24)/t18-,19?/m1/s1
InChIKeyPMBFBWBDISXQQB-MRTLOADZSA-N
XLogP2.00
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 109493115
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109494443
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109493352
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109493368
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine
CID 109492991
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 109493055
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 109493290
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109493110
3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 109493242
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764517
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 109493011

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine (CID 109492932) is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine is CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NC[C@H]1CCCN1S(C)(=O)=O.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine?
The InChIKey is PMBFBWBDISXQQB-MRTLOADZSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-6-22-20(23-14-18-8-7-13-25(18)29(5,27)28)24-15-19(26)16-9-11-17(12-10-16)21(2,3)4/h9-12,18-19,26H,6-8,13-15H2,1-5H3,(H2,22,23,24)/t18-,19?/m1/s1.
What are the key properties of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine?
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine has a molecular weight of 424.61 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 109492932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).