3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine

C13H31N5O — CID 102999146

IUPAC3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine
SMILESCCOCCC/N=C(/NN)N(CC)CCCN(C)C
InChIInChI=1S/C13H31N5O/c1-5-18(11-8-10-17(3)4)13(16-14)15-9-7-12-19-6-2/h5-12,14H2,1-4H3,(H,15,16)
InChIKeyFLIFCTPXLBGAMH-UHFFFAOYSA-N
MW273.43 g/mol
LogP0.51
Rot. Bonds10

About 3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine

3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine (PubChem CID 102999146) has the molecular formula C13H31N5O and a molecular weight of 273.43 g/mol. Its IUPAC name is 3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine.

Molecular Properties

Compound Name3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine
PubChem CID102999146
Molecular FormulaC13H31N5O
Molecular Weight273.43 g/mol
Exact Mass273.25
IUPAC Name3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine
SMILESCCOCCC/N=C(/NN)N(CC)CCCN(C)C
InChIInChI=1S/C13H31N5O/c1-5-18(11-8-10-17(3)4)13(16-14)15-9-7-12-19-6-2/h5-12,14H2,1-4H3,(H,15,16)
InChIKeyFLIFCTPXLBGAMH-UHFFFAOYSA-N
XLogP0.51
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine?
The IUPAC name of 3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine (CID 102999146) is 3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine.
What is the SMILES notation for 3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine?
The canonical SMILES for 3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine is CCOCCC/N=C(/NN)N(CC)CCCN(C)C.
What is the InChIKey of 3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine?
The InChIKey is FLIFCTPXLBGAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N5O/c1-5-18(11-8-10-17(3)4)13(16-14)15-9-7-12-19-6-2/h5-12,14H2,1-4H3,(H,15,16).
What are the key properties of 3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine?
3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine has a molecular weight of 273.43 g/mol, XLogP of 0.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(dimethylamino)propyl]-2-(3-ethoxypropyl)-1-ethylguanidine is sourced from PubChem (CID 102999146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).