3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine

C12H26N4O2 — CID 104886221

IUPAC3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine
SMILESCOCCC/N=C(\NN)N(C)CC1CCOCC1
InChIInChI=1S/C12H26N4O2/c1-16(10-11-4-8-18-9-5-11)12(15-13)14-6-3-7-17-2/h11H,3-10,13H2,1-2H3,(H,14,15)
InChIKeyFJOJFTXGEJCAIX-UHFFFAOYSA-N
MW258.37 g/mol
LogP0.20
Rot. Bonds6

About 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine

3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine (PubChem CID 104886221) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine.

Molecular Properties

Compound Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine
PubChem CID104886221
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine
SMILESCOCCC/N=C(\NN)N(C)CC1CCOCC1
InChIInChI=1S/C12H26N4O2/c1-16(10-11-4-8-18-9-5-11)12(15-13)14-6-3-7-17-2/h11H,3-10,13H2,1-2H3,(H,14,15)
InChIKeyFJOJFTXGEJCAIX-UHFFFAOYSA-N
XLogP0.20
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 50.20
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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Related Compounds

3-amino-1-(cyclohexylmethyl)-2-(3-methoxypropyl)-1-methylguanidine
CID 104885541
3-amino-2-(2-methoxyethyl)-1-methyl-1-(oxan-4-yl)guanidine
CID 104884085
3-ethyl-2-[4-(2-methoxyethoxy)butyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386877
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 104886040
3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine
CID 104888242
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
3-amino-2-butyl-1-(3-methoxypropyl)-1-methylguanidine
CID 104885878
3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
CID 104884958
3-amino-2-(3-methoxypropyl)-1-methyl-1-(thiolan-3-yl)guanidine
CID 104883662
3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine
CID 116512961
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate
CID 109386347

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine?
The IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine (CID 104886221) is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine.
What is the SMILES notation for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine?
The canonical SMILES for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine is COCCC/N=C(\NN)N(C)CC1CCOCC1.
What is the InChIKey of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine?
The InChIKey is FJOJFTXGEJCAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2/c1-16(10-11-4-8-18-9-5-11)12(15-13)14-6-3-7-17-2/h11H,3-10,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine?
3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine has a molecular weight of 258.37 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine is sourced from PubChem (CID 104886221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).