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

C23H42N6S — CID 111323182

IUPAC1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C23H42N6S/c1-5-24-23(25-17-20(3)28-14-12-27(4)13-15-28)26-18-21(22-7-6-16-30-22)29-10-8-19(2)9-11-29/h6-7,16,19-21H,5,8-15,17-18H2,1-4H3,(H2,24,25,26)
InChIKeyPPRFFFQJFUUUGO-UHFFFAOYSA-N
MW434.70 g/mol
LogP2.71
Rot. Bonds8

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

1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine (PubChem CID 111323182) has the molecular formula C23H42N6S and a molecular weight of 434.70 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
PubChem CID111323182
Molecular FormulaC23H42N6S
Molecular Weight434.70 g/mol
Exact Mass434.32
IUPAC Name1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C23H42N6S/c1-5-24-23(25-17-20(3)28-14-12-27(4)13-15-28)26-18-21(22-7-6-16-30-22)29-10-8-19(2)9-11-29/h6-7,16,19-21H,5,8-15,17-18H2,1-4H3,(H2,24,25,26)
InChIKeyPPRFFFQJFUUUGO-UHFFFAOYSA-N
XLogP2.71
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
LogP ≤ 52.71
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'}

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Related Compounds

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
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
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-2-[(1-hydroxycyclobutyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111838174
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323593
N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111323200
1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111323230
1-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111784957
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284728
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine (CID 111323182) is 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine is CCN/C(=N\CC(C)N1CCN(C)CC1)NCC(c1cccs1)N1CCC(C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
The InChIKey is PPRFFFQJFUUUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6S/c1-5-24-23(25-17-20(3)28-14-12-27(4)13-15-28)26-18-21(22-7-6-16-30-22)29-10-8-19(2)9-11-29/h6-7,16,19-21H,5,8-15,17-18H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine has a molecular weight of 434.70 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine is sourced from PubChem (CID 111323182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).