1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine

C14H30N4 — CID 111761383

IUPAC1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCCCCN/C(=N/CC1CCCN(C)C1)NCC
InChIInChI=1S/C14H30N4/c1-4-6-9-16-14(15-5-2)17-11-13-8-7-10-18(3)12-13/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyRGFFPCHSTVCYJL-UHFFFAOYSA-N
MW254.42 g/mol
LogP1.68
Rot. Bonds6

About 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine

1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine (PubChem CID 111761383) has the molecular formula C14H30N4 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
PubChem CID111761383
Molecular FormulaC14H30N4
Molecular Weight254.42 g/mol
Exact Mass254.25
IUPAC Name1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCCCCN/C(=N/CC1CCCN(C)C1)NCC
InChIInChI=1S/C14H30N4/c1-4-6-9-16-14(15-5-2)17-11-13-8-7-10-18(3)12-13/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyRGFFPCHSTVCYJL-UHFFFAOYSA-N
XLogP1.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 51.68
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-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111763460
1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 104884773
1-cyclopropyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111759477
1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111151529
1-ethyl-3-(4-methylcyclohexyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111764347
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111766155
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
CID 111802035
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416078
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762884
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971773

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine (CID 111761383) is 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine is CCCCN/C(=N/CC1CCCN(C)C1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
The InChIKey is RGFFPCHSTVCYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4/c1-4-6-9-16-14(15-5-2)17-11-13-8-7-10-18(3)12-13/h13H,4-12H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine has a molecular weight of 254.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111761383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).