1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C17H32N4OS — CID 111654972

IUPAC1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCN(CC)CC
InChIInChI=1S/C17H32N4OS/c1-5-18-16(19-10-8-11-21(6-2)7-3)20-14-17(4,22)15-9-12-23-13-15/h9,12-13,22H,5-8,10-11,14H2,1-4H3,(H2,18,19,20)
InChIKeyPBGATCNJQQNSKK-UHFFFAOYSA-N
MW340.54 g/mol
LogP2.24
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111654972) has the molecular formula C17H32N4OS and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111654972
Molecular FormulaC17H32N4OS
Molecular Weight340.54 g/mol
Exact Mass340.23
IUPAC Name1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCN(CC)CC
InChIInChI=1S/C17H32N4OS/c1-5-18-16(19-10-8-11-21(6-2)7-3)20-14-17(4,22)15-9-12-23-13-15/h9,12-13,22H,5-8,10-11,14H2,1-4H3,(H2,18,19,20)
InChIKeyPBGATCNJQQNSKK-UHFFFAOYSA-N
XLogP2.24
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655331
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
CID 111655150
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111654085
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine
CID 111654648
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655140
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111654976
N-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111654458
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653901
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111654228
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111655221

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111654972) is 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCCCN(CC)CC.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is PBGATCNJQQNSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4OS/c1-5-18-16(19-10-8-11-21(6-2)7-3)20-14-17(4,22)15-9-12-23-13-15/h9,12-13,22H,5-8,10-11,14H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 340.54 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111654972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).