2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C21H30IN3O2 — CID 111665453

IUPAC2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-3-22-21(23-14-13-20(25)18-10-6-5-7-11-18)24-16-17-9-8-12-19(15-17)26-4-2;/h5-12,15,20,25H,3-4,13-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyXYVCYYRWFAUOJO-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.88
Rot. Bonds9

About 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111665453) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111665453
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-3-22-21(23-14-13-20(25)18-10-6-5-7-11-18)24-16-17-9-8-12-19(15-17)26-4-2;/h5-12,15,20,25H,3-4,13-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyXYVCYYRWFAUOJO-UHFFFAOYSA-N
XLogP3.88
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.88
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

2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111664850
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111665598
1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111944362
N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111665429
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111665551
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111665303
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 110939053
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170817
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111665101
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-[2-(2-butoxyethoxy)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111693614

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111665453) is 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC)c1)NCCC(O)c1ccccc1.I.
What is the InChIKey of 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is XYVCYYRWFAUOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-3-22-21(23-14-13-20(25)18-10-6-5-7-11-18)24-16-17-9-8-12-19(15-17)26-4-2;/h5-12,15,20,25H,3-4,13-14,16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111665453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).