3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine

C11H26N4O — CID 104883400

IUPAC3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine
SMILESCCCCN(C)/C(=N\CCCOCC)NN
InChIInChI=1S/C11H26N4O/c1-4-6-9-15(3)11(14-12)13-8-7-10-16-5-2/h4-10,12H2,1-3H3,(H,13,14)
InChIKeyIWIKYQLWGSCYDB-UHFFFAOYSA-N
MW230.36 g/mol
LogP0.96
Rot. Bonds8

About 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine

3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine (PubChem CID 104883400) has the molecular formula C11H26N4O and a molecular weight of 230.36 g/mol. Its IUPAC name is 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine
PubChem CID104883400
Molecular FormulaC11H26N4O
Molecular Weight230.36 g/mol
Exact Mass230.21
IUPAC Name3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine
SMILESCCCCN(C)/C(=N\CCCOCC)NN
InChIInChI=1S/C11H26N4O/c1-4-6-9-15(3)11(14-12)13-8-7-10-16-5-2/h4-10,12H2,1-3H3,(H,13,14)
InChIKeyIWIKYQLWGSCYDB-UHFFFAOYSA-N
XLogP0.96
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 50.96
H-Bond Donors ≤ 52
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 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine?
The IUPAC name of 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine (CID 104883400) is 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine?
The canonical SMILES for 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine is CCCCN(C)/C(=N\CCCOCC)NN.
What is the InChIKey of 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine?
The InChIKey is IWIKYQLWGSCYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O/c1-4-6-9-15(3)11(14-12)13-8-7-10-16-5-2/h4-10,12H2,1-3H3,(H,13,14).
What are the key properties of 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine?
3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine has a molecular weight of 230.36 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-butyl-2-(3-ethoxypropyl)-1-methylguanidine is sourced from PubChem (CID 104883400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).