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

C23H41N5O — CID 109493055

IUPAC2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C23H41N5O/c1-6-24-22(25-12-15-28-14-7-13-27(5)16-17-28)26-18-21(29)19-8-10-20(11-9-19)23(2,3)4/h8-11,21,29H,6-7,12-18H2,1-5H3,(H2,24,25,26)
InChIKeyXOLGCMHTZHOOGO-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.21
Rot. Bonds7

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

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 109493055) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID109493055
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCN1CCCN(C)CC1
InChIInChI=1S/C23H41N5O/c1-6-24-22(25-12-15-28-14-7-13-27(5)16-17-28)26-18-21(29)19-8-10-20(11-9-19)23(2,3)4/h8-11,21,29H,6-7,12-18H2,1-5H3,(H2,24,25,26)
InChIKeyXOLGCMHTZHOOGO-UHFFFAOYSA-N
XLogP2.21
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.21
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-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 109493776
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-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine
CID 109492991
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416067
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111892172
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109493467
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704596
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109493110
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109493368
3-[[N'-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 109493242
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111678614
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111680720

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 109493055) is 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(C(C)(C)C)cc1)NCCN1CCCN(C)CC1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is XOLGCMHTZHOOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-6-24-22(25-12-15-28-14-7-13-27(5)16-17-28)26-18-21(29)19-8-10-20(11-9-19)23(2,3)4/h8-11,21,29H,6-7,12-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.21, 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-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 109493055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).