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

C19H30IN5O — CID 111882078

IUPAC2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCCn1cc(C)cn1.I
InChIInChI=1S/C19H29N5O.HI/c1-4-20-19(21-11-8-12-24-15-16(3)13-23-24)22-14-17-9-6-7-10-18(17)25-5-2;/h6-7,9-10,13,15H,4-5,8,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyVOGSYQIWOYYZTN-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.35
Rot. Bonds9

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

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111882078) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111882078
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCCn1cc(C)cn1.I
InChIInChI=1S/C19H29N5O.HI/c1-4-20-19(21-11-8-12-24-15-16(3)13-23-24)22-14-17-9-6-7-10-18(17)25-5-2;/h6-7,9-10,13,15H,4-5,8,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyVOGSYQIWOYYZTN-UHFFFAOYSA-N
XLogP3.35
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111881350
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851510
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374844
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969220
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111882050
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 110937925
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111555286
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881676
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111881657
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (CID 111882078) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCCCn1cc(C)cn1.I.
What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is VOGSYQIWOYYZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-4-20-19(21-11-8-12-24-15-16(3)13-23-24)22-14-17-9-6-7-10-18(17)25-5-2;/h6-7,9-10,13,15H,4-5,8,11-12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111882078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).