1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide

C20H25IN4OS — CID 109420515

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C20H24N4OS.HI/c1-3-21-19(24-14-20(2,25)18-9-6-12-26-18)23-13-15-10-11-22-17-8-5-4-7-16(15)17;/h4-12,25H,3,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyDDHPWJKXKYNCAH-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.88
Rot. Bonds6

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide (PubChem CID 109420515) has the molecular formula C20H25IN4OS and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
PubChem CID109420515
Molecular FormulaC20H25IN4OS
Molecular Weight496.42 g/mol
Exact Mass496.08
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C20H24N4OS.HI/c1-3-21-19(24-14-20(2,25)18-9-6-12-26-18)23-13-15-10-11-22-17-8-5-4-7-16(15)17;/h4-12,25H,3,13-14H2,1-2H3,(H2,21,23,24);1H
InChIKeyDDHPWJKXKYNCAH-UHFFFAOYSA-N
XLogP3.88
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.88
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-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine
CID 109420516
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 109419966
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 109419316
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 109419624
1-ethyl-3-pentyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968322
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109419205
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419607
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420054
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420545
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 109418962

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide (CID 109420515) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc2ccccc12)NCC(C)(O)c1cccs1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is DDHPWJKXKYNCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.HI/c1-3-21-19(24-14-20(2,25)18-9-6-12-26-18)23-13-15-10-11-22-17-8-5-4-7-16(15)17;/h4-12,25H,3,13-14H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 3.88, 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-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109420515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).