1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine

C14H29N3O — CID 111137863

IUPAC1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCC(C)C
InChIInChI=1S/C14H29N3O/c1-4-15-14(16-9-5-7-12(2)3)17-11-13-8-6-10-18-13/h12-13H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyDBVFMBZTBHKKAN-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.16
Rot. Bonds7

About 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine

1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111137863) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111137863
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCC(C)C
InChIInChI=1S/C14H29N3O/c1-4-15-14(16-9-5-7-12(2)3)17-11-13-8-6-10-18-13/h12-13H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyDBVFMBZTBHKKAN-UHFFFAOYSA-N
XLogP2.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.16
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'}

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Related Compounds

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111692070
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111692069
1-ethyl-3-(4-methylpentyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408774
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651691
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137818
1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111137598
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
methyl 5-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111139630
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139082

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine (CID 111137863) is 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCCC(C)C.
What is the InChIKey of 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is DBVFMBZTBHKKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-4-15-14(16-9-5-7-12(2)3)17-11-13-8-6-10-18-13/h12-13H,4-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine?
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 255.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111137863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).