3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C23H35IN6O — CID 111272286

IUPAC3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCN1CCN(c2cc(CN/C(=N/C)N(C)Cc3ccc(OC)cc3)ccn2)CC1.I
InChIInChI=1S/C23H34N6O.HI/c1-5-28-12-14-29(15-13-28)22-16-20(10-11-25-22)17-26-23(24-2)27(3)18-19-6-8-21(30-4)9-7-19;/h6-11,16H,5,12-15,17-18H2,1-4H3,(H,24,26);1H
InChIKeyLQCKPRJPZFWRFH-UHFFFAOYSA-N
MW538.48 g/mol
LogP3.06
Rot. Bonds7

About 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111272286) has the molecular formula C23H35IN6O and a molecular weight of 538.48 g/mol. Its IUPAC name is 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111272286
Molecular FormulaC23H35IN6O
Molecular Weight538.48 g/mol
Exact Mass538.19
IUPAC Name3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCN1CCN(c2cc(CN/C(=N/C)N(C)Cc3ccc(OC)cc3)ccn2)CC1.I
InChIInChI=1S/C23H34N6O.HI/c1-5-28-12-14-29(15-13-28)22-16-20(10-11-25-22)17-26-23(24-2)27(3)18-19-6-8-21(30-4)9-7-19;/h6-11,16H,5,12-15,17-18H2,1-4H3,(H,24,26);1H
InChIKeyLQCKPRJPZFWRFH-UHFFFAOYSA-N
XLogP3.06
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111275672
3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285876
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111293419
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111201990
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679349
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762016
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111275452
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289816
2-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 109168727
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217121
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111275434

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111272286) is 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCN1CCN(c2cc(CN/C(=N/C)N(C)Cc3ccc(OC)cc3)ccn2)CC1.I.
What is the InChIKey of 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is LQCKPRJPZFWRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O.HI/c1-5-28-12-14-29(15-13-28)22-16-20(10-11-25-22)17-26-23(24-2)27(3)18-19-6-8-21(30-4)9-7-19;/h6-11,16H,5,12-15,17-18H2,1-4H3,(H,24,26);1H.
What are the key properties of 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 538.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111272286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).