2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine

C25H45N5O — CID 109493290

IUPAC2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C25H45N5O/c1-6-26-24(27-14-8-9-15-30-18-16-29(7-2)17-19-30)28-20-23(31)21-10-12-22(13-11-21)25(3,4)5/h10-13,23,31H,6-9,14-20H2,1-5H3,(H2,26,27,28)
InChIKeyFSGIGFGMDCQWRL-UHFFFAOYSA-N
MW431.67 g/mol
LogP2.99
Rot. Bonds10

About 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine (PubChem CID 109493290) has the molecular formula C25H45N5O and a molecular weight of 431.67 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
PubChem CID109493290
Molecular FormulaC25H45N5O
Molecular Weight431.67 g/mol
Exact Mass431.36
IUPAC Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C25H45N5O/c1-6-26-24(27-14-8-9-15-30-18-16-29(7-2)17-19-30)28-20-23(31)21-10-12-22(13-11-21)25(3,4)5/h10-13,23,31H,6-9,14-20H2,1-5H3,(H2,26,27,28)
InChIKeyFSGIGFGMDCQWRL-UHFFFAOYSA-N
XLogP2.99
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109495510
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-(5-methoxypentyl)guanidine
CID 109492952
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 109493155
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109492802
1-[3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 109493115
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine
CID 109492991
1-ethyl-2-(2-ethylbutyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111890994
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 109493104
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109493110
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388139
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109493368

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine (CID 109493290) is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCCCN1CCN(CC)CC1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine?
The InChIKey is FSGIGFGMDCQWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O/c1-6-26-24(27-14-8-9-15-30-18-16-29(7-2)17-19-30)28-20-23(31)21-10-12-22(13-11-21)25(3,4)5/h10-13,23,31H,6-9,14-20H2,1-5H3,(H2,26,27,28).
What are the key properties of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine?
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine has a molecular weight of 431.67 g/mol, XLogP of 2.99, 10 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-[4-(4-ethylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 109493290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).