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

C18H25IN6O — CID 111656113

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCC(C)(O)c1cnn(C)c1.I
InChIInChI=1S/C18H24N6O.HI/c1-4-20-17(21-10-15-7-5-6-14(8-15)9-19)22-13-18(2,25)16-11-23-24(3)12-16;/h5-8,11-12,25H,4,10,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyYIUXLQMVPYRZAC-UHFFFAOYSA-N
MW468.34 g/mol
LogP1.87
Rot. Bonds6

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

2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111656113) has the molecular formula C18H25IN6O and a molecular weight of 468.34 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111656113
Molecular FormulaC18H25IN6O
Molecular Weight468.34 g/mol
Exact Mass468.11
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCC(C)(O)c1cnn(C)c1.I
InChIInChI=1S/C18H24N6O.HI/c1-4-20-17(21-10-15-7-5-6-14(8-15)9-19)22-13-18(2,25)16-11-23-24(3)12-16;/h5-8,11-12,25H,4,10,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyYIUXLQMVPYRZAC-UHFFFAOYSA-N
XLogP1.87
TPSA98.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111655511
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111655887
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111656302
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656330
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111656091
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111657018
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111656379
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111655665
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111656113) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C#N)c1)NCC(C)(O)c1cnn(C)c1.I.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is YIUXLQMVPYRZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.HI/c1-4-20-17(21-10-15-7-5-6-14(8-15)9-19)22-13-18(2,25)16-11-23-24(3)12-16;/h5-8,11-12,25H,4,10,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 468.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111656113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).