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

C16H34N4 — CID 111129371

IUPAC1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCC1CCN(C)CC1
InChIInChI=1S/C16H34N4/c1-4-6-7-11-18-16(17-5-2)19-12-8-15-9-13-20(3)14-10-15/h15H,4-14H2,1-3H3,(H2,17,18,19)
InChIKeyWTCAFELDPCWWEH-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.46
Rot. Bonds8

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

1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine (PubChem CID 111129371) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine
PubChem CID111129371
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCC1CCN(C)CC1
InChIInChI=1S/C16H34N4/c1-4-6-7-11-18-16(17-5-2)19-12-8-15-9-13-20(3)14-10-15/h15H,4-14H2,1-3H3,(H2,17,18,19)
InChIKeyWTCAFELDPCWWEH-UHFFFAOYSA-N
XLogP2.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-methoxypropyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 110974125
2-(3-cyclopropylpropyl)-1-ethyl-3-pentylguanidine
CID 111792061
2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111783073
1-ethyl-2-(2-ethylbutyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111890786
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111786671
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111784978
1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111161746
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111557911
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111693042
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
1-ethyl-3-(4-methylcyclohexyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111257031
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111608992

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine?
The IUPAC name of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine (CID 111129371) is 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine.
What is the SMILES notation for 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine?
The canonical SMILES for 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine is CCCCC/N=C(\NCC)NCCC1CCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine?
The InChIKey is WTCAFELDPCWWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-4-6-7-11-18-16(17-5-2)19-12-8-15-9-13-20(3)14-10-15/h15H,4-14H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine?
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine has a molecular weight of 282.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine is sourced from PubChem (CID 111129371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).