1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide

C17H30IN3O2 — CID 110964634

IUPAC1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1cccc(C)c1)NC(C)(C)C.I
InChIInChI=1S/C17H29N3O2.HI/c1-6-18-16(20-17(3,4)5)19-11-14(21)12-22-15-9-7-8-13(2)10-15;/h7-10,14,21H,6,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyDYBIBFQILFXIQN-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.71
Rot. Bonds6

About 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 110964634) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID110964634
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COc1cccc(C)c1)NC(C)(C)C.I
InChIInChI=1S/C17H29N3O2.HI/c1-6-18-16(20-17(3,4)5)19-11-14(21)12-22-15-9-7-8-13(2)10-15;/h7-10,14,21H,6,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyDYBIBFQILFXIQN-UHFFFAOYSA-N
XLogP2.71
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402065
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406349
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460247
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide
CID 111378772
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111382476
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111141926
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111380626
1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352820
1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110966487
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 110964785
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111082460
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]acetamide
CID 111366781

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 110964634) is 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1cccc(C)c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is DYBIBFQILFXIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-6-18-16(20-17(3,4)5)19-11-14(21)12-22-15-9-7-8-13(2)10-15;/h7-10,14,21H,6,11-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110964634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).