2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine

C12H23N3O — CID 111587833

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
SMILESCC=CCCN/C(=N\C)NCC1CCCO1
InChIInChI=1S/C12H23N3O/c1-3-4-5-8-14-12(13-2)15-10-11-7-6-9-16-11/h3-4,11H,5-10H2,1-2H3,(H2,13,14,15)
InChIKeyVSFGGNTZPDMTNR-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.30
Rot. Bonds5

About 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine

2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine (PubChem CID 111587833) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
PubChem CID111587833
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
SMILESCC=CCCN/C(=N\C)NCC1CCCO1
InChIInChI=1S/C12H23N3O/c1-3-4-5-8-14-12(13-2)15-10-11-7-6-9-16-11/h3-4,11H,5-10H2,1-2H3,(H2,13,14,15)
InChIKeyVSFGGNTZPDMTNR-UHFFFAOYSA-N
XLogP1.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.30
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-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine;hydroiodide
CID 111587832
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
1-(2,2-dicyclopropylethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111500027
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111138833
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139625
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
1-(cyclobutylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151375
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137233

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine (CID 111587833) is 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine is CC=CCCN/C(=N\C)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine?
The InChIKey is VSFGGNTZPDMTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-3-4-5-8-14-12(13-2)15-10-11-7-6-9-16-11/h3-4,11H,5-10H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine?
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine has a molecular weight of 225.34 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine is sourced from PubChem (CID 111587833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).