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

C18H39N5 — CID 111891371

IUPAC1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H39N5/c1-7-16(8-2)13-20-18(19-5)21-14-17(15(3)4)23-11-9-22(6)10-12-23/h15-17H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyXYZKKYKQVHHUCU-UHFFFAOYSA-N
MW325.55 g/mol
LogP1.86
Rot. Bonds8

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

1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111891371) has the molecular formula C18H39N5 and a molecular weight of 325.55 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111891371
Molecular FormulaC18H39N5
Molecular Weight325.55 g/mol
Exact Mass325.32
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C18H39N5/c1-7-16(8-2)13-20-18(19-5)21-14-17(15(3)4)23-11-9-22(6)10-12-23/h15-17H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyXYZKKYKQVHHUCU-UHFFFAOYSA-N
XLogP1.86
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 51.86
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-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472562
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109469492
1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111240398
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butan-1-amine
CID 60761134
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626104
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
1-(3-cyclopentylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111946772
1-(2-ethylbutyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111890828
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111406892
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704681
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109408695

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111891371) is 1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCC(CC)CN/C(=N\C)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is XYZKKYKQVHHUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5/c1-7-16(8-2)13-20-18(19-5)21-14-17(15(3)4)23-11-9-22(6)10-12-23/h15-17H,7-14H2,1-6H3,(H2,19,20,21).
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 325.55 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111891371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).