1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine

C12H23N3O — CID 111239541

IUPAC1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCCCOCCCC
InChIInChI=1S/C12H23N3O/c1-4-6-10-16-11-7-9-15-12(13-3)14-8-5-2/h2H,4,6-11H2,1,3H3,(H2,13,14,15)
InChIKeyWZOXECMCHJALQC-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.99
Rot. Bonds8

About 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine

1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine (PubChem CID 111239541) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine
PubChem CID111239541
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCCCOCCCC
InChIInChI=1S/C12H23N3O/c1-4-6-10-16-11-7-9-15-12(13-3)14-8-5-2/h2H,4,6-11H2,1,3H3,(H2,13,14,15)
InChIKeyWZOXECMCHJALQC-UHFFFAOYSA-N
XLogP0.99
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925
1-(3-butoxypropyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111239728
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111239506
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111643241
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine (CID 111239541) is 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NCCCOCCCC.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is WZOXECMCHJALQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-6-10-16-11-7-9-15-12(13-3)14-8-5-2/h2H,4,6-11H2,1,3H3,(H2,13,14,15).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine?
1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 225.34 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111239541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).