2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C20H31N5OS — CID 109419992

IUPAC2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC(C)(O)c1cccs1
InChIInChI=1S/C20H31N5OS/c1-5-21-19(24-15-20(4,26)17-9-8-12-27-17)23-14-16-10-11-18(22-13-16)25(6-2)7-3/h8-13,26H,5-7,14-15H2,1-4H3,(H2,21,23,24)
InChIKeyIMLWVJUBYQVUQX-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.95
Rot. Bonds9

About 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109419992) has the molecular formula C20H31N5OS and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109419992
Molecular FormulaC20H31N5OS
Molecular Weight389.57 g/mol
Exact Mass389.22
IUPAC Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC(C)(O)c1cccs1
InChIInChI=1S/C20H31N5OS/c1-5-21-19(24-15-20(4,26)17-9-8-12-27-17)23-14-16-10-11-18(22-13-16)25(6-2)7-3/h8-13,26H,5-7,14-15H2,1-4H3,(H2,21,23,24)
InChIKeyIMLWVJUBYQVUQX-UHFFFAOYSA-N
XLogP2.95
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.95
H-Bond Donors ≤ 53
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

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419607
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418017
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420257
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419752
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-propylguanidine
CID 111228303
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 109420340
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109419620
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419293
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967537

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109419992) is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC(C)(O)c1cccs1.
What is the InChIKey of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is IMLWVJUBYQVUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS/c1-5-21-19(24-15-20(4,26)17-9-8-12-27-17)23-14-16-10-11-18(22-13-16)25(6-2)7-3/h8-13,26H,5-7,14-15H2,1-4H3,(H2,21,23,24).
What are the key properties of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 389.57 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109419992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).