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

C12H27N5 — CID 104884773

IUPAC1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\CC1CCCN(C)C1)NN
InChIInChI=1S/C12H27N5/c1-3-4-7-14-12(16-13)15-9-11-6-5-8-17(2)10-11/h11H,3-10,13H2,1-2H3,(H2,14,15,16)
InChIKeyMKOQCOTYFFNABK-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.54
Rot. Bonds5

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

1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine (PubChem CID 104884773) has the molecular formula C12H27N5 and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
PubChem CID104884773
Molecular FormulaC12H27N5
Molecular Weight241.38 g/mol
Exact Mass241.23
IUPAC Name1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\CC1CCCN(C)C1)NN
InChIInChI=1S/C12H27N5/c1-3-4-7-14-12(16-13)15-9-11-6-5-8-17(2)10-11/h11H,3-10,13H2,1-2H3,(H2,14,15,16)
InChIKeyMKOQCOTYFFNABK-UHFFFAOYSA-N
XLogP0.54
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111761383
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111763460
2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
CID 111802035
1-amino-3-butyl-2-(oxolan-3-ylmethyl)guanidine
CID 104882633
1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
CID 104887516
1-amino-3-butyl-2-(thiolan-2-ylmethyl)guanidine
CID 104887495
1-cyclopropyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111759477
1-amino-2-[(1-methylpyrrolidin-3-yl)methyl]-3-propan-2-ylguanidine
CID 104884151
1-ethyl-3-(4-methylcyclohexyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111764347
1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111151529
1-(cyclobutylmethyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802070
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111766155

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine (CID 104884773) is 1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine is CCCCN/C(=N\CC1CCCN(C)C1)NN.
What is the InChIKey of 1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
The InChIKey is MKOQCOTYFFNABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5/c1-3-4-7-14-12(16-13)15-9-11-6-5-8-17(2)10-11/h11H,3-10,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine?
1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine has a molecular weight of 241.38 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 104884773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).