3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine

C12H28N4O3 — CID 104884958

IUPAC3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
SMILESCOCCC/N=C(/NN)N(CCCOC)CCOC
InChIInChI=1S/C12H28N4O3/c1-17-9-4-6-14-12(15-13)16(8-11-19-3)7-5-10-18-2/h4-11,13H2,1-3H3,(H,14,15)
InChIKeyXYVZBTNSMZXAPF-UHFFFAOYSA-N
MW276.38 g/mol
LogP-0.17
Rot. Bonds11

About 3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine

3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine (PubChem CID 104884958) has the molecular formula C12H28N4O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
PubChem CID104884958
Molecular FormulaC12H28N4O3
Molecular Weight276.38 g/mol
Exact Mass276.22
IUPAC Name3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
SMILESCOCCC/N=C(/NN)N(CCCOC)CCOC
InChIInChI=1S/C12H28N4O3/c1-17-9-4-6-14-12(15-13)16(8-11-19-3)7-5-10-18-2/h4-11,13H2,1-3H3,(H,14,15)
InChIKeyXYVZBTNSMZXAPF-UHFFFAOYSA-N
XLogP-0.17
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine?
The IUPAC name of 3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine (CID 104884958) is 3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine.
What is the SMILES notation for 3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine?
The canonical SMILES for 3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine is COCCC/N=C(/NN)N(CCCOC)CCOC.
What is the InChIKey of 3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine?
The InChIKey is XYVZBTNSMZXAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O3/c1-17-9-4-6-14-12(15-13)16(8-11-19-3)7-5-10-18-2/h4-11,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine?
3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine has a molecular weight of 276.38 g/mol, XLogP of -0.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine is sourced from PubChem (CID 104884958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).