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

C18H39N5O — CID 111238743

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N/CC(C)N1CCN(C)CC1)NCC
InChIInChI=1S/C18H39N5O/c1-5-7-14-24-15-8-9-20-18(19-6-2)21-16-17(3)23-12-10-22(4)11-13-23/h17H,5-16H2,1-4H3,(H2,19,20,21)
InChIKeyJKNNNBNGKIFRGA-UHFFFAOYSA-N
MW341.54 g/mol
LogP1.38
Rot. Bonds11

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

1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111238743) has the molecular formula C18H39N5O and a molecular weight of 341.54 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111238743
Molecular FormulaC18H39N5O
Molecular Weight341.54 g/mol
Exact Mass341.32
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N/CC(C)N1CCN(C)CC1)NCC
InChIInChI=1S/C18H39N5O/c1-5-7-14-24-15-8-9-20-18(19-6-2)21-16-17(3)23-12-10-22(4)11-13-23/h17H,5-16H2,1-4H3,(H2,19,20,21)
InChIKeyJKNNNBNGKIFRGA-UHFFFAOYSA-N
XLogP1.38
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111693387
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905
1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111240905
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111222336
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180121
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111946488
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111149681
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-hexylguanidine
CID 111161545
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471232
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111391349
1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110976593

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111238743) is 1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is CCCCOCCCN/C(=N/CC(C)N1CCN(C)CC1)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is JKNNNBNGKIFRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O/c1-5-7-14-24-15-8-9-20-18(19-6-2)21-16-17(3)23-12-10-22(4)11-13-23/h17H,5-16H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 341.54 g/mol, XLogP of 1.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111238743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).