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

C22H38N6 — CID 111261579

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H38N6/c1-4-28-11-5-6-21(28)17-25-22(23-2)24-16-19-7-9-20(10-8-19)18-27-14-12-26(3)13-15-27/h7-10,21H,4-6,11-18H2,1-3H3,(H2,23,24,25)
InChIKeyNSZMHNGXBRWIFD-UHFFFAOYSA-N
MW386.59 g/mol
LogP1.58
Rot. Bonds7

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

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111261579) has the molecular formula C22H38N6 and a molecular weight of 386.59 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111261579
Molecular FormulaC22H38N6
Molecular Weight386.59 g/mol
Exact Mass386.32
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C22H38N6/c1-4-28-11-5-6-21(28)17-25-22(23-2)24-16-19-7-9-20(10-8-19)18-27-14-12-26(3)13-15-27/h7-10,21H,4-6,11-18H2,1-3H3,(H2,23,24,25)
InChIKeyNSZMHNGXBRWIFD-UHFFFAOYSA-N
XLogP1.58
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 51.58
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244457
1-[(4-cyanophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262225
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111794925
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111260747
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111262879
1-(1-benzylpiperidin-4-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110986584
N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111260471
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111262732
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111262878

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 111261579) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is CCN1CCCC1CN/C(=N\C)NCc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is NSZMHNGXBRWIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6/c1-4-28-11-5-6-21(28)17-25-22(23-2)24-16-19-7-9-20(10-8-19)18-27-14-12-26(3)13-15-27/h7-10,21H,4-6,11-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 386.59 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111261579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).