1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C23H34N6 — CID 111193996

IUPAC1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(=N/C)NCCc2ccccn2)CC1
InChIInChI=1S/C23H34N6/c1-3-28-14-16-29(17-15-28)19-21-9-5-4-8-20(21)18-27-23(24-2)26-13-11-22-10-6-7-12-25-22/h4-10,12H,3,11,13-19H2,1-2H3,(H2,24,26,27)
InChIKeyKZBQGBBYJGMIHF-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.13
Rot. Bonds8

About 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111193996) has the molecular formula C23H34N6 and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111193996
Molecular FormulaC23H34N6
Molecular Weight394.57 g/mol
Exact Mass394.28
IUPAC Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(=N/C)NCCc2ccccn2)CC1
InChIInChI=1S/C23H34N6/c1-3-28-14-16-29(17-15-28)19-21-9-5-4-8-20(21)18-27-23(24-2)26-13-11-22-10-6-7-12-25-22/h4-10,12H,3,11,13-19H2,1-2H3,(H2,24,26,27)
InChIKeyKZBQGBBYJGMIHF-UHFFFAOYSA-N
XLogP2.13
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134770
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192554
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531549
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350737
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340331
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762416
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345545
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977227
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
2-methyl-1-(naphthalen-1-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111192120
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193635

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111193996) is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is CCN1CCN(Cc2ccccc2CN/C(=N/C)NCCc2ccccn2)CC1.
What is the InChIKey of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is KZBQGBBYJGMIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6/c1-3-28-14-16-29(17-15-28)19-21-9-5-4-8-20(21)18-27-23(24-2)26-13-11-22-10-6-7-12-25-22/h4-10,12H,3,11,13-19H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 394.57 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111193996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).