1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C22H34IN5S — CID 111941006

IUPAC1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccccc1CN1CCN(CC)CC1.I
InChIInChI=1S/C22H33N5S.HI/c1-3-23-22(24-15-19-9-14-28-18-19)25-16-20-7-5-6-8-21(20)17-27-12-10-26(4-2)11-13-27;/h5-9,14,18H,3-4,10-13,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyXIRQZBJBCWLWNN-UHFFFAOYSA-N
MW527.52 g/mol
LogP3.76
Rot. Bonds8

About 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111941006) has the molecular formula C22H34IN5S and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111941006
Molecular FormulaC22H34IN5S
Molecular Weight527.52 g/mol
Exact Mass527.16
IUPAC Name1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccccc1CN1CCN(CC)CC1.I
InChIInChI=1S/C22H33N5S.HI/c1-3-23-22(24-15-19-9-14-28-18-19)25-16-20-7-5-6-8-21(20)17-27-12-10-26(4-2)11-13-27;/h5-9,14,18H,3-4,10-13,15-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyXIRQZBJBCWLWNN-UHFFFAOYSA-N
XLogP3.76
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 53.76
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

1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939965
1-ethyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940626
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374428
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940393
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374725
1-ethyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941105
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111233485
1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940464
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940166
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940696
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940907
1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111870309

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111941006) is 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1ccccc1CN1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is XIRQZBJBCWLWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5S.HI/c1-3-23-22(24-15-19-9-14-28-18-19)25-16-20-7-5-6-8-21(20)17-27-12-10-26(4-2)11-13-27;/h5-9,14,18H,3-4,10-13,15-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 527.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111941006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).