2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C21H37IN4O2 — CID 109494204

IUPAC2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)C1CC1)NCC(O)c1ccc(OC(C)C)cc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-6-22-21(23-13-16(4)25(5)18-9-10-18)24-14-20(26)17-7-11-19(12-8-17)27-15(2)3;/h7-8,11-12,15-16,18,20,26H,6,9-10,13-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyMJFLMUHSXRQOCE-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.16
Rot. Bonds10

About 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109494204) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID109494204
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(C)C1CC1)NCC(O)c1ccc(OC(C)C)cc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-6-22-21(23-13-16(4)25(5)18-9-10-18)24-14-20(26)17-7-11-19(12-8-17)27-15(2)3;/h7-8,11-12,15-16,18,20,26H,6,9-10,13-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyMJFLMUHSXRQOCE-UHFFFAOYSA-N
XLogP3.16
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109493405
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109494134
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494302
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493532
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493710
2-[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109493774
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 109494880
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494352
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109493486
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109494477
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109494468

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109494204) is 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N(C)C1CC1)NCC(O)c1ccc(OC(C)C)cc1.I.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is MJFLMUHSXRQOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-6-22-21(23-13-16(4)25(5)18-9-10-18)24-14-20(26)17-7-11-19(12-8-17)27-15(2)3;/h7-8,11-12,15-16,18,20,26H,6,9-10,13-14H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109494204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).