1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

C24H45IN6S — CID 111323577

IUPAC1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C24H44N6S.HI/c1-5-25-24(26-17-21(3)19-29-14-12-28(4)13-15-29)27-18-22(23-7-6-16-31-23)30-10-8-20(2)9-11-30;/h6-7,16,20-22H,5,8-15,17-19H2,1-4H3,(H2,25,26,27);1H
InChIKeyPXLNWBQZTZPCJB-UHFFFAOYSA-N
MW576.64 g/mol
LogP3.58
Rot. Bonds9

About 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (PubChem CID 111323577) has the molecular formula C24H45IN6S and a molecular weight of 576.64 g/mol. Its IUPAC name is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
PubChem CID111323577
Molecular FormulaC24H45IN6S
Molecular Weight576.64 g/mol
Exact Mass576.25
IUPAC Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C24H44N6S.HI/c1-5-25-24(26-17-21(3)19-29-14-12-28(4)13-15-29)27-18-22(23-7-6-16-31-23)30-10-8-20(2)9-11-30;/h6-7,16,20-22H,5,8-15,17-19H2,1-4H3,(H2,25,26,27);1H
InChIKeyPXLNWBQZTZPCJB-UHFFFAOYSA-N
XLogP3.58
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284728
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323182
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284748
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323593
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111838174
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111965701
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111323466
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111323291
1-ethyl-2-(2-methylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012141
1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111784957
N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111323200

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (CID 111323577) is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(c1cccs1)N1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
The InChIKey is PXLNWBQZTZPCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N6S.HI/c1-5-25-24(26-17-21(3)19-29-14-12-28(4)13-15-29)27-18-22(23-7-6-16-31-23)30-10-8-20(2)9-11-30;/h6-7,16,20-22H,5,8-15,17-19H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide has a molecular weight of 576.64 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111323577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).