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

C16H35N5 — CID 111160214

IUPAC1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N/CC(C)N1CCN(C)CC1)NCC
InChIInChI=1S/C16H35N5/c1-6-8-9-20(5)16(17-7-2)18-14-15(3)21-12-10-19(4)11-13-21/h15H,6-14H2,1-5H3,(H,17,18)
InChIKeyYHCMFGPUBRXIAZ-UHFFFAOYSA-N
MW297.49 g/mol
LogP1.32
Rot. Bonds7

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

1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111160214) has the molecular formula C16H35N5 and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111160214
Molecular FormulaC16H35N5
Molecular Weight297.49 g/mol
Exact Mass297.29
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N/CC(C)N1CCN(C)CC1)NCC
InChIInChI=1S/C16H35N5/c1-6-8-9-20(5)16(17-7-2)18-14-15(3)21-12-10-19(4)11-13-21/h15H,6-14H2,1-5H3,(H,17,18)
InChIKeyYHCMFGPUBRXIAZ-UHFFFAOYSA-N
XLogP1.32
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497739
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298857
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111285018
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-pent-4-enylguanidine
CID 109498636
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
CID 111160280
1-butyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine
CID 111158739
1-butan-2-yl-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110944383
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111693387
1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111159527
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111160214) is 1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is CCCCN(C)/C(=N/CC(C)N1CCN(C)CC1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is YHCMFGPUBRXIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5/c1-6-8-9-20(5)16(17-7-2)18-14-15(3)21-12-10-19(4)11-13-21/h15H,6-14H2,1-5H3,(H,17,18).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 297.49 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111160214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).