1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine

C23H31N3O3 — CID 110059800

IUPAC1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
SMILESCC1(C)CC(N/C(=N/CC2CCOC2)NCCc2ccco2)c2ccccc2O1
InChIInChI=1S/C23H31N3O3/c1-23(2)14-20(19-7-3-4-8-21(19)29-23)26-22(25-15-17-10-13-27-16-17)24-11-9-18-6-5-12-28-18/h3-8,12,17,20H,9-11,13-16H2,1-2H3,(H2,24,25,26)
InChIKeyQKZDOKSHLJSHFZ-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.70
Rot. Bonds6

About 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine

1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine (PubChem CID 110059800) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
PubChem CID110059800
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
SMILESCC1(C)CC(N/C(=N/CC2CCOC2)NCCc2ccco2)c2ccccc2O1
InChIInChI=1S/C23H31N3O3/c1-23(2)14-20(19-7-3-4-8-21(19)29-23)26-22(25-15-17-10-13-27-16-17)24-11-9-18-6-5-12-28-18/h3-8,12,17,20H,9-11,13-16H2,1-2H3,(H2,24,25,26)
InChIKeyQKZDOKSHLJSHFZ-UHFFFAOYSA-N
XLogP3.70
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110059806
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056032
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110058216
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-(oxolan-3-ylmethyl)azetidine-1-carboximidamide
CID 110057168
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-(oxolan-3-ylmethyl)guanidine
CID 111651732
1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110057738
1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110059989
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
CID 110061429
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059768
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-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide
CID 110060163

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine (CID 110059800) is 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine is CC1(C)CC(N/C(=N/CC2CCOC2)NCCc2ccco2)c2ccccc2O1.
What is the InChIKey of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
The InChIKey is QKZDOKSHLJSHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(2)14-20(19-7-3-4-8-21(19)29-23)26-22(25-15-17-10-13-27-16-17)24-11-9-18-6-5-12-28-18/h3-8,12,17,20H,9-11,13-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine?
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine has a molecular weight of 397.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 110059800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).