1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C20H30IN5S — CID 111704654

IUPAC1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C20H29N5S.HI/c1-3-21-20(23-12-16(2)18-8-11-26-15-18)24-14-17-6-7-19(22-13-17)25-9-4-5-10-25;/h6-8,11,13,15-16H,3-5,9-10,12,14H2,1-2H3,(H2,21,23,24);1H
InChIKeyOQIJCGNBIZNHAG-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.22
Rot. Bonds7

About 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704654) has the molecular formula C20H30IN5S and a molecular weight of 499.47 g/mol. Its IUPAC name is 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111704654
Molecular FormulaC20H30IN5S
Molecular Weight499.47 g/mol
Exact Mass499.13
IUPAC Name1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C20H29N5S.HI/c1-3-21-20(23-12-16(2)18-8-11-26-15-18)24-14-17-6-7-19(22-13-17)25-9-4-5-10-25;/h6-8,11,13,15-16H,3-5,9-10,12,14H2,1-2H3,(H2,21,23,24);1H
InChIKeyOQIJCGNBIZNHAG-UHFFFAOYSA-N
XLogP4.22
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704070
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
1-ethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940333
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704639
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704578
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703796
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109493024
1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111677435
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704654) is 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)c1ccsc1.I.
What is the InChIKey of 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is OQIJCGNBIZNHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S.HI/c1-3-21-20(23-12-16(2)18-8-11-26-15-18)24-14-17-6-7-19(22-13-17)25-9-4-5-10-25;/h6-8,11,13,15-16H,3-5,9-10,12,14H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 499.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).