1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine

C12H27N5 — CID 104884783

IUPAC1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine
SMILESCCCC/N=C(\NN)NC1CCCN(CC)C1
InChIInChI=1S/C12H27N5/c1-3-5-8-14-12(16-13)15-11-7-6-9-17(4-2)10-11/h11H,3-10,13H2,1-2H3,(H2,14,15,16)
InChIKeyQIPOKJBXPOPDST-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.68
Rot. Bonds5

About 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine

1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine (PubChem CID 104884783) has the molecular formula C12H27N5 and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine
PubChem CID104884783
Molecular FormulaC12H27N5
Molecular Weight241.38 g/mol
Exact Mass241.23
IUPAC Name1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine
SMILESCCCC/N=C(\NN)NC1CCCN(CC)C1
InChIInChI=1S/C12H27N5/c1-3-5-8-14-12(16-13)15-11-7-6-9-17(4-2)10-11/h11H,3-10,13H2,1-2H3,(H2,14,15,16)
InChIKeyQIPOKJBXPOPDST-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine?
The IUPAC name of 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine (CID 104884783) is 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine?
The canonical SMILES for 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine is CCCC/N=C(\NN)NC1CCCN(CC)C1.
What is the InChIKey of 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine?
The InChIKey is QIPOKJBXPOPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5/c1-3-5-8-14-12(16-13)15-11-7-6-9-17(4-2)10-11/h11H,3-10,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine?
1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine has a molecular weight of 241.38 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-(1-ethylpiperidin-3-yl)guanidine is sourced from PubChem (CID 104884783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).