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

C17H26IN5O2 — CID 111679037

IUPAC1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C17H25N5O2.HI/c1-4-18-17(20-12-14-8-9-21-22-14)19-11-13(2)24-16-7-5-6-15(10-16)23-3;/h5-10,13H,4,11-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyKWMLUSULLOSIPP-UHFFFAOYSA-N
MW459.33 g/mol
LogP2.56
Rot. Bonds8

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

1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111679037) has the molecular formula C17H26IN5O2 and a molecular weight of 459.33 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111679037
Molecular FormulaC17H26IN5O2
Molecular Weight459.33 g/mol
Exact Mass459.11
IUPAC Name1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C17H25N5O2.HI/c1-4-18-17(20-12-14-8-9-21-22-14)19-11-13(2)24-16-7-5-6-15(10-16)23-3;/h5-10,13H,4,11-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyKWMLUSULLOSIPP-UHFFFAOYSA-N
XLogP2.56
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.56
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-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111679038
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111686305
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111502014
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111683906
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679089
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679898
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111502225
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111679093
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679562
4-[[[ethylamino-[2-(3-methoxyphenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111679221
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111679615
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680121

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111679037) is 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is KWMLUSULLOSIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.HI/c1-4-18-17(20-12-14-8-9-21-22-14)19-11-13(2)24-16-7-5-6-15(10-16)23-3;/h5-10,13H,4,11-12H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.33 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111679037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).