2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide

C21H32IN5 — CID 111649697

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C21H31N5.HI/c1-6-22-21(24-10-7-18-12-16(2)11-17(3)13-18)25-15-19-8-9-23-20(14-19)26(4)5;/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,22,24,25);1H
InChIKeyTVEJALZEFSFYOP-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.68
Rot. Bonds7

About 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111649697) has the molecular formula C21H32IN5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111649697
Molecular FormulaC21H32IN5
Molecular Weight481.43 g/mol
Exact Mass481.17
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C21H31N5.HI/c1-6-22-21(24-10-7-18-12-16(2)11-17(3)13-18)25-15-19-8-9-23-20(14-19)26(4)5;/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,22,24,25);1H
InChIKeyTVEJALZEFSFYOP-UHFFFAOYSA-N
XLogP3.68
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135048
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361184
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973738
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179400
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111868897
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628140
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine
CID 111868898
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718886
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111983648
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280729
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109468568

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111649697) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is TVEJALZEFSFYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5.HI/c1-6-22-21(24-10-7-18-12-16(2)11-17(3)13-18)25-15-19-8-9-23-20(14-19)26(4)5;/h8-9,11-14H,6-7,10,15H2,1-5H3,(H2,22,24,25);1H.
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide?
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 481.43 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111649697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).