1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine

C22H32N6OS — CID 111702921

IUPAC1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H32N6OS/c1-3-23-22(26-16-18(2)19-8-15-30-17-19)25-10-7-21(29)28-13-11-27(12-14-28)20-6-4-5-9-24-20/h4-6,8-9,15,17-18H,3,7,10-14,16H2,1-2H3,(H2,23,25,26)
InChIKeyIDACANDEJCQZBA-UHFFFAOYSA-N
MW428.61 g/mol
LogP2.54
Rot. Bonds8

About 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine

1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111702921) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111702921
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC Name1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H32N6OS/c1-3-23-22(26-16-18(2)19-8-15-30-17-19)25-10-7-21(29)28-13-11-27(12-14-28)20-6-4-5-9-24-20/h4-6,8-9,15,17-18H,3,7,10-14,16H2,1-2H3,(H2,23,25,26)
InChIKeyIDACANDEJCQZBA-UHFFFAOYSA-N
XLogP2.54
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 52.54
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'}

Analyze 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine with MolForge

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Related Compounds

2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110953404
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868024
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111868023
2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109417508
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703538
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111176737
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702902
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372581
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135562
propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111704086
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111845288

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine (CID 111702921) is 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)c1ccsc1)NCCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is IDACANDEJCQZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6OS/c1-3-23-22(26-16-18(2)19-8-15-30-17-19)25-10-7-21(29)28-13-11-27(12-14-28)20-6-4-5-9-24-20/h4-6,8-9,15,17-18H,3,7,10-14,16H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine?
1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 428.61 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111702921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).