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

C12H25N3O — CID 110981503

IUPAC1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCOCCCC
InChIInChI=1S/C12H25N3O/c1-4-6-10-16-11-7-9-15-12(13-3)14-8-5-2/h5H,2,4,6-11H2,1,3H3,(H2,13,14,15)
InChIKeyBSKXJAOWZTUVJB-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.54
Rot. Bonds9

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

1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine (PubChem CID 110981503) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine
PubChem CID110981503
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCOCCCC
InChIInChI=1S/C12H25N3O/c1-4-6-10-16-11-7-9-15-12(13-3)14-8-5-2/h5H,2,4,6-11H2,1,3H3,(H2,13,14,15)
InChIKeyBSKXJAOWZTUVJB-UHFFFAOYSA-N
XLogP1.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.54
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110980292
2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110980293
1-Prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 136700094
1-Ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 136925491
1-Ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 136925492
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine;hydroiodide
CID 109382139
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine
CID 109382140
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 109382927
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine
CID 109382928
3-(3-Ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497093
3-(3-Ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497094
3-(4-Ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497994

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine (CID 110981503) is 1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCOCCCC.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine?
The InChIKey is BSKXJAOWZTUVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-6-10-16-11-7-9-15-12(13-3)14-8-5-2/h5H,2,4,6-11H2,1,3H3,(H2,13,14,15).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine?
1-(3-butoxypropyl)-2-methyl-3-prop-2-enylguanidine has a molecular weight of 227.35 g/mol, XLogP of 1.54, 9 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-enylguanidine is sourced from PubChem (CID 110981503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).