1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine

C22H39N5 — CID 111659673

IUPAC1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C22H39N5/c1-6-23-22(25-16-20(4)21-9-7-8-18(2)14-21)24-15-19(3)17-27-12-10-26(5)11-13-27/h7-9,14,19-20H,6,10-13,15-17H2,1-5H3,(H2,23,24,25)
InChIKeyGQOKBNHHJUPITQ-UHFFFAOYSA-N
MW373.59 g/mol
LogP2.54
Rot. Bonds8

About 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine

1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine (PubChem CID 111659673) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine
PubChem CID111659673
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C22H39N5/c1-6-23-22(25-16-20(4)21-9-7-8-18(2)14-21)24-15-19(3)17-27-12-10-26(5)11-13-27/h7-9,14,19-20H,6,10-13,15-17H2,1-5H3,(H2,23,24,25)
InChIKeyGQOKBNHHJUPITQ-UHFFFAOYSA-N
XLogP2.54
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 52.54
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-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111330906
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111330905
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111681567
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686759
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111678342
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111660095
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111883291
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987270
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659493

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine (CID 111659673) is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCC(C)c1cccc(C)c1.
What is the InChIKey of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine?
The InChIKey is GQOKBNHHJUPITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-6-23-22(25-16-20(4)21-9-7-8-18(2)14-21)24-15-19(3)17-27-12-10-26(5)11-13-27/h7-9,14,19-20H,6,10-13,15-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine?
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine has a molecular weight of 373.59 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111659673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).