1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

C21H29ClN6 — CID 111883279

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C21H29ClN6/c1-23-21(25-10-8-18-5-3-4-6-19(18)22)26-16-17-7-9-24-20(15-17)28-13-11-27(2)12-14-28/h3-7,9,15H,8,10-14,16H2,1-2H3,(H2,23,25,26)
InChIKeyFGNSOZQZWLLIET-UHFFFAOYSA-N
MW400.96 g/mol
LogP2.39
Rot. Bonds6

About 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111883279) has the molecular formula C21H29ClN6 and a molecular weight of 400.96 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111883279
Molecular FormulaC21H29ClN6
Molecular Weight400.96 g/mol
Exact Mass400.21
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C21H29ClN6/c1-23-21(25-10-8-18-5-3-4-6-19(18)22)26-16-17-7-9-24-20(15-17)28-13-11-27(2)12-14-28/h3-7,9,15H,8,10-14,16H2,1-2H3,(H2,23,25,26)
InChIKeyFGNSOZQZWLLIET-UHFFFAOYSA-N
XLogP2.39
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 52.39
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-(2-chlorophenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111883211
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111358222
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111174635
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111130931
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-pentylguanidine;hydroiodide
CID 111128632
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111973744
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934637
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111694332
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258993
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134528
1-(4-ethoxybutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111946125

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111883279) is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is C/N=C(\NCCc1ccccc1Cl)NCc1ccnc(N2CCN(C)CC2)c1.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is FGNSOZQZWLLIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6/c1-23-21(25-10-8-18-5-3-4-6-19(18)22)26-16-17-7-9-24-20(15-17)28-13-11-27(2)12-14-28/h3-7,9,15H,8,10-14,16H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 400.96 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111883279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).