1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine

C21H37N5 — CID 111135005

IUPAC1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCc1ccccc1
InChIInChI=1S/C21H37N5/c1-5-22-21(23-12-11-19-9-7-6-8-10-19)24-17-20(18(2)3)26-15-13-25(4)14-16-26/h6-10,18,20H,5,11-17H2,1-4H3,(H2,22,23,24)
InChIKeyLEHNVIRZNHWSRF-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.06
Rot. Bonds8

About 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine

1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine (PubChem CID 111135005) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
PubChem CID111135005
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCc1ccccc1
InChIInChI=1S/C21H37N5/c1-5-22-21(23-12-11-19-9-7-6-8-10-19)24-17-20(18(2)3)26-15-13-25(4)14-16-26/h6-10,18,20H,5,11-17H2,1-4H3,(H2,22,23,24)
InChIKeyLEHNVIRZNHWSRF-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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

1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349583
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111042356
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111198488
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111246536
1-ethyl-2-(2-methylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136184
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111248893
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341346
1-ethyl-3-(3-indol-1-ylpropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111341347
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348908
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295220
1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110976593
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111687190

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine (CID 111135005) is 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine?
The InChIKey is LEHNVIRZNHWSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-5-22-21(23-12-11-19-9-7-6-8-10-19)24-17-20(18(2)3)26-15-13-25(4)14-16-26/h6-10,18,20H,5,11-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine?
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine has a molecular weight of 359.56 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111135005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).