1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine

C21H37N5 — CID 111360411

IUPAC1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C21H37N5/c1-5-22-21(24-16-20-10-8-7-9-19(20)4)23-15-18(3)17-26-13-11-25(6-2)12-14-26/h7-10,18H,5-6,11-17H2,1-4H3,(H2,22,23,24)
InChIKeyUOYABTUPRMVVCT-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.32
Rot. Bonds8

About 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine

1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine (PubChem CID 111360411) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
PubChem CID111360411
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C21H37N5/c1-5-22-21(24-16-20-10-8-7-9-19(20)4)23-15-18(3)17-26-13-11-25(6-2)12-14-26/h7-10,18H,5-6,11-17H2,1-4H3,(H2,22,23,24)
InChIKeyUOYABTUPRMVVCT-UHFFFAOYSA-N
XLogP2.32
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266450
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245042
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892965
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111594030
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215881
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555314
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259953

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine (CID 111360411) is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1C)NCC(C)CN1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine?
The InChIKey is UOYABTUPRMVVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-5-22-21(24-16-20-10-8-7-9-19(20)4)23-15-18(3)17-26-13-11-25(6-2)12-14-26/h7-10,18H,5-6,11-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine?
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine has a molecular weight of 359.56 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111360411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).