2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine

C15H31N3O2 — CID 111129515

IUPAC2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCCOCC1CCCO1
InChIInChI=1S/C15H31N3O2/c1-3-4-5-9-17-15(16-2)18-10-7-11-19-13-14-8-6-12-20-14/h14H,3-13H2,1-2H3,(H2,16,17,18)
InChIKeyVFPCGTAHBGULQA-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.93
Rot. Bonds10

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine (PubChem CID 111129515) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
PubChem CID111129515
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCCOCC1CCCO1
InChIInChI=1S/C15H31N3O2/c1-3-4-5-9-17-15(16-2)18-10-7-11-19-13-14-8-6-12-20-14/h14H,3-13H2,1-2H3,(H2,16,17,18)
InChIKeyVFPCGTAHBGULQA-UHFFFAOYSA-N
XLogP1.93
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111408865
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778932
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111408003
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
N-[2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111409222
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine?
The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine (CID 111129515) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine?
The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine is CCCCCN/C(=N\C)NCCCOCC1CCCO1.
What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine?
The InChIKey is VFPCGTAHBGULQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-3-4-5-9-17-15(16-2)18-10-7-11-19-13-14-8-6-12-20-14/h14H,3-13H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine?
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine has a molecular weight of 285.43 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine is sourced from PubChem (CID 111129515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).