1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine

C18H39N5 — CID 111130454

IUPAC1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C18H39N5/c1-4-7-8-11-20-18(19-5-2)21-12-9-10-13-23-16-14-22(6-3)15-17-23/h4-17H2,1-3H3,(H2,19,20,21)
InChIKeyFVDUCMPDAUGULI-UHFFFAOYSA-N
MW325.55 g/mol
LogP2.15
Rot. Bonds11

About 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine (PubChem CID 111130454) has the molecular formula C18H39N5 and a molecular weight of 325.55 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
PubChem CID111130454
Molecular FormulaC18H39N5
Molecular Weight325.55 g/mol
Exact Mass325.32
IUPAC Name1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCCCN1CCN(CC)CC1
InChIInChI=1S/C18H39N5/c1-4-7-8-11-20-18(19-5-2)21-12-9-10-13-23-16-14-22(6-3)15-17-23/h4-17H2,1-3H3,(H2,19,20,21)
InChIKeyFVDUCMPDAUGULI-UHFFFAOYSA-N
XLogP2.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111161746
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methoxyethyl)guanidine
CID 110940012
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111946547
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-2-(2-ethylbutyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111890994
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127269
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111397307
2-(4-ethoxybutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111945649
1-ethyl-3-pentyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111129216

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine?
The IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine (CID 111130454) is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine.
What is the SMILES notation for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine?
The canonical SMILES for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine is CCCCC/N=C(\NCC)NCCCCN1CCN(CC)CC1.
What is the InChIKey of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine?
The InChIKey is FVDUCMPDAUGULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5/c1-4-7-8-11-20-18(19-5-2)21-12-9-10-13-23-16-14-22(6-3)15-17-23/h4-17H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine?
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine has a molecular weight of 325.55 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine is sourced from PubChem (CID 111130454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).