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

C22H39N5 — CID 111948667

IUPAC1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccccc1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C22H39N5/c1-6-23-21(25-18-22(3,4)20-10-8-7-9-11-20)24-16-19(2)17-27-14-12-26(5)13-15-27/h7-11,19H,6,12-18H2,1-5H3,(H2,23,24,25)
InChIKeyBJOCFIMFALGAMP-UHFFFAOYSA-N
MW373.59 g/mol
LogP2.40
Rot. Bonds8

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

1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine (PubChem CID 111948667) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine
PubChem CID111948667
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccccc1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C22H39N5/c1-6-23-21(25-18-22(3,4)20-10-8-7-9-11-20)24-16-19(2)17-27-14-12-26(5)13-15-27/h7-11,19H,6,12-18H2,1-5H3,(H2,23,24,25)
InChIKeyBJOCFIMFALGAMP-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111624878
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259953
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552245
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111593128
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654635
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956046
1-(2-hydroxy-2-phenylpropyl)-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
CID 111507885
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111655240
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine (CID 111948667) is 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine is CCN/C(=N\CC(C)(C)c1ccccc1)NCC(C)CN1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine?
The InChIKey is BJOCFIMFALGAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-6-23-21(25-18-22(3,4)20-10-8-7-9-11-20)24-16-19(2)17-27-14-12-26(5)13-15-27/h7-11,19H,6,12-18H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine?
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine has a molecular weight of 373.59 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine is sourced from PubChem (CID 111948667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).