1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C22H35FIN5OS — CID 111530488

IUPAC1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NC1CCC(SC)C1.I
InChIInChI=1S/C22H34FN5OS.HI/c1-3-24-22(26-18-6-9-20(16-18)30-2)25-11-10-21(29)28-14-12-27(13-15-28)19-7-4-17(23)5-8-19;/h4-5,7-8,18,20H,3,6,9-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyUWZJQQQXMKZTMQ-UHFFFAOYSA-N
MW563.53 g/mol
LogP3.32
Rot. Bonds7

About 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111530488) has the molecular formula C22H35FIN5OS and a molecular weight of 563.53 g/mol. Its IUPAC name is 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111530488
Molecular FormulaC22H35FIN5OS
Molecular Weight563.53 g/mol
Exact Mass563.16
IUPAC Name1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NC1CCC(SC)C1.I
InChIInChI=1S/C22H34FN5OS.HI/c1-3-24-22(26-18-6-9-20(16-18)30-2)25-11-10-21(29)28-14-12-27(13-15-28)19-7-4-17(23)5-8-19;/h4-5,7-8,18,20H,3,6,9-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyUWZJQQQXMKZTMQ-UHFFFAOYSA-N
XLogP3.32
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 53.32
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-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316616
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
CID 136921745
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318855
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine
CID 111345331
3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-propylpropanamide
CID 111529779
N-cyclopentyl-3-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]propanamide;hydroiodide
CID 111530760
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530688
N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111528267
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111528214
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932243
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528172
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925713

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111530488) is 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCN(c2ccc(F)cc2)CC1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is UWZJQQQXMKZTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5OS.HI/c1-3-24-22(26-18-6-9-20(16-18)30-2)25-11-10-21(29)28-14-12-27(13-15-28)19-7-4-17(23)5-8-19;/h4-5,7-8,18,20H,3,6,9-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111530488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).