1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

C20H30IN5 — CID 111389820

IUPAC1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCc1cccnc1)c1ccccc1.I
InChIInChI=1S/C20H29N5.HI/c1-3-25(19-10-5-4-6-11-19)16-8-14-23-20(21-2)24-15-12-18-9-7-13-22-17-18;/h4-7,9-11,13,17H,3,8,12,14-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyGWALBJHZVPQVHE-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.32
Rot. Bonds9

About 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (PubChem CID 111389820) has the molecular formula C20H30IN5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
PubChem CID111389820
Molecular FormulaC20H30IN5
Molecular Weight467.40 g/mol
Exact Mass467.15
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN(CCCN/C(=N/C)NCCc1cccnc1)c1ccccc1.I
InChIInChI=1S/C20H29N5.HI/c1-3-25(19-10-5-4-6-11-19)16-8-14-23-20(21-2)24-15-12-18-9-7-13-22-17-18;/h4-7,9-11,13,17H,3,8,12,14-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyGWALBJHZVPQVHE-UHFFFAOYSA-N
XLogP3.32
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111199624
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111390258
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111390259
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-(2-benzylsulfinylethyl)-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111768020
1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111390427
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111248196
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]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (CID 111389820) is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is CCN(CCCN/C(=N/C)NCCc1cccnc1)c1ccccc1.I.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The InChIKey is GWALBJHZVPQVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.HI/c1-3-25(19-10-5-4-6-11-19)16-8-14-23-20(21-2)24-15-12-18-9-7-13-22-17-18;/h4-7,9-11,13,17H,3,8,12,14-16H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111389820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).