3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine

C12H21N5O — CID 116513358

IUPAC3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine
SMILESCOCCC/N=C(\NN)N(C)Cc1ccccn1
InChIInChI=1S/C12H21N5O/c1-17(10-11-6-3-4-7-14-11)12(16-13)15-8-5-9-18-2/h3-4,6-7H,5,8-10,13H2,1-2H3,(H,15,16)
InChIKeyYAIYDSSFPDXDRE-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.37
Rot. Bonds6

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

3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine (PubChem CID 116513358) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine
PubChem CID116513358
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine
SMILESCOCCC/N=C(\NN)N(C)Cc1ccccn1
InChIInChI=1S/C12H21N5O/c1-17(10-11-6-3-4-7-14-11)12(16-13)15-8-5-9-18-2/h3-4,6-7H,5,8-10,13H2,1-2H3,(H,15,16)
InChIKeyYAIYDSSFPDXDRE-UHFFFAOYSA-N
XLogP0.37
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.37
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-benzyl-2-(3-methoxypropyl)-1-methylguanidine
CID 116512961
3-amino-2-(3-methoxypropyl)-1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 116514915
3-amino-2-butyl-1-(3-methoxypropyl)-1-methylguanidine
CID 104885878
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 116514540
3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
CID 104884958
(6-methoxy-1-pyridin-2-ylhexan-3-yl)hydrazine
CID 105342539
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
CID 116514718
3-amino-2-(2-methoxyethyl)-1-methyl-1-(2-thiophen-2-ylethyl)guanidine
CID 116515816
N'-methyl-N'-(pyridin-2-ylmethyl)oxamide
CID 115192026
3-(2-methoxy-1-pyridin-2-ylethyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 154848001
3-amino-2-(3-methoxypropyl)-1-methyl-1-(oxan-4-ylmethyl)guanidine
CID 104886221

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine (CID 116513358) is 3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine is COCCC/N=C(\NN)N(C)Cc1ccccn1.
What is the InChIKey of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine?
The InChIKey is YAIYDSSFPDXDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-17(10-11-6-3-4-7-14-11)12(16-13)15-8-5-9-18-2/h3-4,6-7H,5,8-10,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine?
3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine has a molecular weight of 251.33 g/mol, XLogP of 0.37, 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-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 116513358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).