1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide

C21H33IN6 — CID 111390300

IUPAC1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCc1cccnc1N(C)C)c1ccccc1.I
InChIInChI=1S/C21H32N6.HI/c1-5-27(19-12-7-6-8-13-19)16-10-15-24-21(22-2)25-17-18-11-9-14-23-20(18)26(3)4;/h6-9,11-14H,5,10,15-17H2,1-4H3,(H2,22,24,25);1H
InChIKeyBCPFTLIMFLVTIF-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.35
Rot. Bonds9

About 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111390300) has the molecular formula C21H33IN6 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
PubChem CID111390300
Molecular FormulaC21H33IN6
Molecular Weight496.44 g/mol
Exact Mass496.18
IUPAC Name1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCc1cccnc1N(C)C)c1ccccc1.I
InChIInChI=1S/C21H32N6.HI/c1-5-27(19-12-7-6-8-13-19)16-10-15-24-21(22-2)25-17-18-11-9-14-23-20(18)26(3)4;/h6-9,11-14H,5,10,15-17H2,1-4H3,(H2,22,24,25);1H
InChIKeyBCPFTLIMFLVTIF-UHFFFAOYSA-N
XLogP3.35
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine
CID 111330502
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980213
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111389820
1-tert-butyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110964708
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111390201
1-[3-(N-ethylanilino)propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111389852
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718329

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide (CID 111390300) is 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is CCN(CCCN/C(=N\C)NCc1cccnc1N(C)C)c1ccccc1.I.
What is the InChIKey of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is BCPFTLIMFLVTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6.HI/c1-5-27(19-12-7-6-8-13-19)16-10-15-24-21(22-2)25-17-18-11-9-14-23-20(18)26(3)4;/h6-9,11-14H,5,10,15-17H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide?
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111390300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).