1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C17H26IN5O — CID 111686305

IUPAC1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C17H25N5O.HI/c1-4-18-17(20-12-15-9-10-21-22-15)19-11-14(3)23-16-8-6-5-7-13(16)2;/h5-10,14H,4,11-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyCZSLDAGVYDAORA-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.86
Rot. Bonds7

About 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111686305) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111686305
Molecular FormulaC17H26IN5O
Molecular Weight443.33 g/mol
Exact Mass443.12
IUPAC Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C17H25N5O.HI/c1-4-18-17(20-12-15-9-10-21-22-15)19-11-14(3)23-16-8-6-5-7-13(16)2;/h5-10,14H,4,11-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyCZSLDAGVYDAORA-UHFFFAOYSA-N
XLogP2.86
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.86
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-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111683906
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111679037
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111679038
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111493980
N-ethyl-2-[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111686449
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686746
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686340
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111686902
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 109404453
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111686756
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686605

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111686305) is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is CZSLDAGVYDAORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-4-18-17(20-12-15-9-10-21-22-15)19-11-14(3)23-16-8-6-5-7-13(16)2;/h5-10,14H,4,11-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111686305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).