3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine

C12H28N4O — CID 104883670

IUPAC3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
SMILESCCCCCN(C)/C(=N\CCCOCC)NN
InChIInChI=1S/C12H28N4O/c1-4-6-7-10-16(3)12(15-13)14-9-8-11-17-5-2/h4-11,13H2,1-3H3,(H,14,15)
InChIKeyVDIPIGKFUFDOLY-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.35
Rot. Bonds9

About 3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine

3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine (PubChem CID 104883670) has the molecular formula C12H28N4O and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine.

Molecular Properties

Compound Name3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
PubChem CID104883670
Molecular FormulaC12H28N4O
Molecular Weight244.38 g/mol
Exact Mass244.23
IUPAC Name3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
SMILESCCCCCN(C)/C(=N\CCCOCC)NN
InChIInChI=1S/C12H28N4O/c1-4-6-7-10-16(3)12(15-13)14-9-8-11-17-5-2/h4-11,13H2,1-3H3,(H,14,15)
InChIKeyVDIPIGKFUFDOLY-UHFFFAOYSA-N
XLogP1.35
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.35
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-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine?
The IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine (CID 104883670) is 3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine.
What is the SMILES notation for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine?
The canonical SMILES for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine is CCCCCN(C)/C(=N\CCCOCC)NN.
What is the InChIKey of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine?
The InChIKey is VDIPIGKFUFDOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O/c1-4-6-7-10-16(3)12(15-13)14-9-8-11-17-5-2/h4-11,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine?
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine has a molecular weight of 244.38 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine is sourced from PubChem (CID 104883670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).