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

C18H28IN5O — CID 111656031

IUPAC1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(C)(O)c1cnn(C)c1.I
InChIInChI=1S/C18H27N5O.HI/c1-5-19-17(20-10-15-8-6-14(2)7-9-15)21-13-18(3,24)16-11-22-23(4)12-16;/h6-9,11-12,24H,5,10,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyJXNNBCOCFPYZDI-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.31
Rot. Bonds6

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

1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111656031) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111656031
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(C)(O)c1cnn(C)c1.I
InChIInChI=1S/C18H27N5O.HI/c1-5-19-17(20-10-15-8-6-14(2)7-9-15)21-13-18(3,24)16-11-22-23(4)12-16;/h6-9,11-12,24H,5,10,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyJXNNBCOCFPYZDI-UHFFFAOYSA-N
XLogP2.31
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.31
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-(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
methyl 4-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111655549
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111655710
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656374
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111655485
1-ethyl-2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657078
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
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-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656800
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111655470

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111656031) is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCC(C)(O)c1cnn(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JXNNBCOCFPYZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-5-19-17(20-10-15-8-6-14(2)7-9-15)21-13-18(3,24)16-11-22-23(4)12-16;/h6-9,11-12,24H,5,10,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111656031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).