1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

C22H32N6O — CID 111217121

IUPAC1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCN1CCN(c2cc(CN/C(=N/C)NCc3ccccc3OC)ccn2)CC1
InChIInChI=1S/C22H32N6O/c1-4-27-11-13-28(14-12-27)21-15-18(9-10-24-21)16-25-22(23-2)26-17-19-7-5-6-8-20(19)29-3/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,23,25,26)
InChIKeyWSFBFCAXFBIXEP-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.10
Rot. Bonds7

About 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111217121) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111217121
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCN1CCN(c2cc(CN/C(=N/C)NCc3ccccc3OC)ccn2)CC1
InChIInChI=1S/C22H32N6O/c1-4-27-11-13-28(14-12-27)21-15-18(9-10-24-21)16-25-22(23-2)26-17-19-7-5-6-8-20(19)29-3/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,23,25,26)
InChIKeyWSFBFCAXFBIXEP-UHFFFAOYSA-N
XLogP2.10
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111218236
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111201990
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine
CID 111964479
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134528
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111964478
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855700
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855699
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679349
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111174635
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420624
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953706
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111564365

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111217121) is 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is CCN1CCN(c2cc(CN/C(=N/C)NCc3ccccc3OC)ccn2)CC1.
What is the InChIKey of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is WSFBFCAXFBIXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-4-27-11-13-28(14-12-27)21-15-18(9-10-24-21)16-25-22(23-2)26-17-19-7-5-6-8-20(19)29-3/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 396.54 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111217121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).