1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine

C17H19N3O — CID 124777358

IUPAC1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccco1)N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C17H19N3O/c1-18-17(19-10-12-6-4-8-21-12)20-16-14-9-11-5-2-3-7-13(11)15(14)16/h2-8,14-16H,9-10H2,1H3,(H2,18,19,20)/t14-,15-,16-/m1/s1
InChIKeySAPHFABCZBJXLI-BZUAXINKSA-N
MW281.36 g/mol
LogP2.28
Rot. Bonds3

About 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine

1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine (PubChem CID 124777358) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
PubChem CID124777358
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccco1)N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C17H19N3O/c1-18-17(19-10-12-6-4-8-21-12)20-16-14-9-11-5-2-3-7-13(11)15(14)16/h2-8,14-16H,9-10H2,1H3,(H2,18,19,20)/t14-,15-,16-/m1/s1
InChIKeySAPHFABCZBJXLI-BZUAXINKSA-N
XLogP2.28
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-3-(furan-2-ylmethyl)-2-methylguanidine
CID 86779371
1-(furan-2-ylmethyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119132815
1-[2-(2-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110938675
1-(furan-2-ylmethyl)-2-methyl-3-[3-(2-methylphenyl)cyclobutyl]guanidine;hydroiodide
CID 120679723
1-cyclopentyl-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110991138
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910532
1-[3-(3,5-difluorophenyl)cyclobutyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 120671777
1-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 120671441
1-[(1R,2S)-2-(4-bromo-3-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 120662574
1-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 110933655
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948927
1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111464885

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine (CID 124777358) is 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccco1)N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21.
What is the InChIKey of 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine?
The InChIKey is SAPHFABCZBJXLI-BZUAXINKSA-N. The full InChI is InChI=1S/C17H19N3O/c1-18-17(19-10-12-6-4-8-21-12)20-16-14-9-11-5-2-3-7-13(11)15(14)16/h2-8,14-16H,9-10H2,1H3,(H2,18,19,20)/t14-,15-,16-/m1/s1.
What are the key properties of 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine?
1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine has a molecular weight of 281.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 124777358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).