1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H32IN5OS — CID 111350551

IUPAC1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H31N5OS.HI/c1-2-23-22(24-12-10-20-9-6-18-29-20)25-13-11-21(28)27-16-14-26(15-17-27)19-7-4-3-5-8-19;/h3-9,18H,2,10-17H2,1H3,(H2,23,24,25);1H
InChIKeyNNSGQBLAXWPHIW-UHFFFAOYSA-N
MW541.50 g/mol
LogP3.20
Rot. Bonds8

About 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111350551) has the molecular formula C22H32IN5OS and a molecular weight of 541.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111350551
Molecular FormulaC22H32IN5OS
Molecular Weight541.50 g/mol
Exact Mass541.14
IUPAC Name1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H31N5OS.HI/c1-2-23-22(24-12-10-20-9-6-18-29-20)25-13-11-21(28)27-16-14-26(15-17-27)19-7-4-3-5-8-19;/h3-9,18H,2,10-17H2,1H3,(H2,23,24,25);1H
InChIKeyNNSGQBLAXWPHIW-UHFFFAOYSA-N
XLogP3.20
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 53.20
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-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
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2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111021397
2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365357
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257831
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925713
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111654442
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111169985
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111909833
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111350551) is 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccs1)NCCC(=O)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is NNSGQBLAXWPHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS.HI/c1-2-23-22(24-12-10-20-9-6-18-29-20)25-13-11-21(28)27-16-14-26(15-17-27)19-7-4-3-5-8-19;/h3-9,18H,2,10-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 541.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111350551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).