3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine

C13H30N4O — CID 104883457

IUPAC3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine
SMILESCCCCN(CCCC)/C(=N\CCCOC)NN
InChIInChI=1S/C13H30N4O/c1-4-6-10-17(11-7-5-2)13(16-14)15-9-8-12-18-3/h4-12,14H2,1-3H3,(H,15,16)
InChIKeyDTRHXEHXCJIJIA-UHFFFAOYSA-N
MW258.41 g/mol
LogP1.74
Rot. Bonds10

About 3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine

3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine (PubChem CID 104883457) has the molecular formula C13H30N4O and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine
PubChem CID104883457
Molecular FormulaC13H30N4O
Molecular Weight258.41 g/mol
Exact Mass258.24
IUPAC Name3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine
SMILESCCCCN(CCCC)/C(=N\CCCOC)NN
InChIInChI=1S/C13H30N4O/c1-4-6-10-17(11-7-5-2)13(16-14)15-9-8-12-18-3/h4-12,14H2,1-3H3,(H,15,16)
InChIKeyDTRHXEHXCJIJIA-UHFFFAOYSA-N
XLogP1.74
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.74
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-1,1-dibutyl-2-(3-methoxypropyl)guanidine?
The IUPAC name of 3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine (CID 104883457) is 3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine is CCCCN(CCCC)/C(=N\CCCOC)NN.
What is the InChIKey of 3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine?
The InChIKey is DTRHXEHXCJIJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O/c1-4-6-10-17(11-7-5-2)13(16-14)15-9-8-12-18-3/h4-12,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine?
3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine has a molecular weight of 258.41 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1-dibutyl-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 104883457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).