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

C20H35N7 — CID 111262879

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccnc1N1CCN(C)CC1
InChIInChI=1S/C20H35N7/c1-4-26-10-6-8-18(26)16-24-20(21-2)23-15-17-7-5-9-22-19(17)27-13-11-25(3)12-14-27/h5,7,9,18H,4,6,8,10-16H2,1-3H3,(H2,21,23,24)
InChIKeyTTYZLOQEJYLALG-UHFFFAOYSA-N
MW373.55 g/mol
LogP0.98
Rot. Bonds6

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111262879) has the molecular formula C20H35N7 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111262879
Molecular FormulaC20H35N7
Molecular Weight373.55 g/mol
Exact Mass373.30
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccnc1N1CCN(C)CC1
InChIInChI=1S/C20H35N7/c1-4-26-10-6-8-18(26)16-24-20(21-2)23-15-17-7-5-9-22-19(17)27-13-11-25(3)12-14-27/h5,7,9,18H,4,6,8,10-16H2,1-3H3,(H2,21,23,24)
InChIKeyTTYZLOQEJYLALG-UHFFFAOYSA-N
XLogP0.98
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 50.98
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111262878
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111262789
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111261579
1-(3-cyclohexylpropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111947619
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111260429
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111774329
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111262483
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111957684
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244457
1-(2,2-diphenylethyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111356926
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111794925

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111262879) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN1CCCC1CN/C(=N\C)NCc1cccnc1N1CCN(C)CC1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is TTYZLOQEJYLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7/c1-4-26-10-6-8-18(26)16-24-20(21-2)23-15-17-7-5-9-22-19(17)27-13-11-25(3)12-14-27/h5,7,9,18H,4,6,8,10-16H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 373.55 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111262879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).