2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C20H25IN4O — CID 109417657

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C20H24N4O.HI/c1-3-22-19(23-14-17-11-9-16(13-21)10-12-17)24-15-20(2,25)18-7-5-4-6-8-18;/h4-12,25H,3,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyJMQMRCIWAQGZEA-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.14
Rot. Bonds6

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109417657) has the molecular formula C20H25IN4O and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109417657
Molecular FormulaC20H25IN4O
Molecular Weight464.35 g/mol
Exact Mass464.11
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C20H24N4O.HI/c1-3-22-19(23-14-17-11-9-16(13-21)10-12-17)24-15-20(2,25)18-7-5-4-6-8-18;/h4-12,25H,3,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyJMQMRCIWAQGZEA-UHFFFAOYSA-N
XLogP3.14
TPSA80.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.14
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-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 109417576
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109418583
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135462
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109418408
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582442
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373744
N-[4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109417928
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418550
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418017

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109417657) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)NCC(C)(O)c1ccccc1.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is JMQMRCIWAQGZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.HI/c1-3-22-19(23-14-17-11-9-16(13-21)10-12-17)24-15-20(2,25)18-7-5-4-6-8-18;/h4-12,25H,3,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 464.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109417657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).