2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C21H32IN5 — CID 111192511

IUPAC2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(N(C)C)cc1)NCCc1ccccn1.I
InChIInChI=1S/C21H31N5.HI/c1-4-22-21(25-17-14-19-9-5-6-15-23-19)24-16-7-8-18-10-12-20(13-11-18)26(2)3;/h5-6,9-13,15H,4,7-8,14,16-17H2,1-3H3,(H2,22,24,25);1H
InChIKeyMBXZKODAHCLPLO-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.50
Rot. Bonds9

About 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111192511) has the molecular formula C21H32IN5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111192511
Molecular FormulaC21H32IN5
Molecular Weight481.43 g/mol
Exact Mass481.17
IUPAC Name2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(N(C)C)cc1)NCCc1ccccn1.I
InChIInChI=1S/C21H31N5.HI/c1-4-22-21(25-17-14-19-9-5-6-15-23-19)24-16-7-8-18-10-12-20(13-11-18)26(2)3;/h5-6,9-13,15H,4,7-8,14,16-17H2,1-3H3,(H2,22,24,25);1H
InChIKeyMBXZKODAHCLPLO-UHFFFAOYSA-N
XLogP3.50
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192909
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193842
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192631
2-(3-cyclopentylpropyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192665
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193796
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192314
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
1-ethyl-2-(3-imidazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194497

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111192511) is 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccc(N(C)C)cc1)NCCc1ccccn1.I.
What is the InChIKey of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is MBXZKODAHCLPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5.HI/c1-4-22-21(25-17-14-19-9-5-6-15-23-19)24-16-7-8-18-10-12-20(13-11-18)26(2)3;/h5-6,9-13,15H,4,7-8,14,16-17H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 481.43 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111192511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).