1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C18H22IN5O — CID 110937811

IUPAC1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCc1ccco1.I
InChIInChI=1S/C18H21N5O.HI/c1-2-19-18(21-14-17-5-3-12-24-17)20-13-15-6-8-16(9-7-15)23-11-4-10-22-23;/h3-12H,2,13-14H2,1H3,(H2,19,20,21);1H
InChIKeyJPDNFJIMVZXOIO-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.34
Rot. Bonds6

About 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110937811) has the molecular formula C18H22IN5O and a molecular weight of 451.31 g/mol. Its IUPAC name is 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID110937811
Molecular FormulaC18H22IN5O
Molecular Weight451.31 g/mol
Exact Mass451.09
IUPAC Name1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCc1ccco1.I
InChIInChI=1S/C18H21N5O.HI/c1-2-19-18(21-14-17-5-3-12-24-17)20-13-15-6-8-16(9-7-15)23-11-4-10-22-23;/h3-12H,2,13-14H2,1H3,(H2,19,20,21);1H
InChIKeyJPDNFJIMVZXOIO-UHFFFAOYSA-N
XLogP3.34
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
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

2-benzyl-1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110953152
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110937807
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
1-ethyl-3-(furan-2-ylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 110938804
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111581115
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110969018
1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940722
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940723
4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110938837
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 110937811) is 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCc1ccco1.I.
What is the InChIKey of 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JPDNFJIMVZXOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.HI/c1-2-19-18(21-14-17-5-3-12-24-17)20-13-15-6-8-16(9-7-15)23-11-4-10-22-23;/h3-12H,2,13-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 451.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110937811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).