1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine

C20H35N3O2 — CID 110057738

IUPAC1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
SMILESCC(CCC(C)(C)C)N/C(=N/CC1CCOC1)NCCc1ccco1
InChIInChI=1S/C20H35N3O2/c1-16(7-10-20(2,3)4)23-19(22-14-17-9-13-24-15-17)21-11-8-18-6-5-12-25-18/h5-6,12,16-17H,7-11,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyUYNLMOZAYUCPND-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.61
Rot. Bonds8

About 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine

1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine (PubChem CID 110057738) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
PubChem CID110057738
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
SMILESCC(CCC(C)(C)C)N/C(=N/CC1CCOC1)NCCc1ccco1
InChIInChI=1S/C20H35N3O2/c1-16(7-10-20(2,3)4)23-19(22-14-17-9-13-24-15-17)21-11-8-18-6-5-12-25-18/h5-6,12,16-17H,7-11,13-15H2,1-4H3,(H2,21,22,23)
InChIKeyUYNLMOZAYUCPND-UHFFFAOYSA-N
XLogP3.61
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110059989
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110059523
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-(oxolan-3-ylmethyl)guanidine
CID 111651732
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110058216
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111860996
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056032
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
CID 110061429
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110056085
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110061358
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059800

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine (CID 110057738) is 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine is CC(CCC(C)(C)C)N/C(=N/CC1CCOC1)NCCc1ccco1.
What is the InChIKey of 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
The InChIKey is UYNLMOZAYUCPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-16(7-10-20(2,3)4)23-19(22-14-17-9-13-24-15-17)21-11-8-18-6-5-12-25-18/h5-6,12,16-17H,7-11,13-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine has a molecular weight of 349.52 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 110057738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).