1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

C21H38N4O2 — CID 109491384

IUPAC1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCCCN(C)CCN/C(=N/CC(O)c1cccc(OC(C)C)c1)NCC
InChIInChI=1S/C21H38N4O2/c1-6-8-13-25(5)14-12-23-21(22-7-2)24-16-20(26)18-10-9-11-19(15-18)27-17(3)4/h9-11,15,17,20,26H,6-8,12-14,16H2,1-5H3,(H2,22,23,24)
InChIKeyRDEFOPJRRSDGGO-UHFFFAOYSA-N
MW378.56 g/mol
LogP2.79
Rot. Bonds12

About 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109491384) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109491384
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCCCN(C)CCN/C(=N/CC(O)c1cccc(OC(C)C)c1)NCC
InChIInChI=1S/C21H38N4O2/c1-6-8-13-25(5)14-12-23-21(22-7-2)24-16-20(26)18-10-9-11-19(15-18)27-17(3)4/h9-11,15,17,20,26H,6-8,12-14,16H2,1-5H3,(H2,22,23,24)
InChIKeyRDEFOPJRRSDGGO-UHFFFAOYSA-N
XLogP2.79
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 52.79
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-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491995
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 109491751
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491190
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 109491633
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109491160
N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 109492004
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 109491262
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109492032
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 109494430
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (CID 109491384) is 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is CCCCN(C)CCN/C(=N/CC(O)c1cccc(OC(C)C)c1)NCC.
What is the InChIKey of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is RDEFOPJRRSDGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-6-8-13-25(5)14-12-23-21(22-7-2)24-16-20(26)18-10-9-11-19(15-18)27-17(3)4/h9-11,15,17,20,26H,6-8,12-14,16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 378.56 g/mol, XLogP of 2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109491384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).