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

C15H21N3 — CID 99849049

IUPAC1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine
SMILESCC/N=C(\NCC)N[C@@H]1[C@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C15H21N3/c1-3-16-15(17-4-2)18-14-12-9-10-7-5-6-8-11(10)13(12)14/h5-8,12-14H,3-4,9H2,1-2H3,(H2,16,17,18)/t12-,13-,14+/m0/s1
InChIKeyFKKAHUXGKZGAKX-MELADBBJSA-N
MW243.35 g/mol
LogP1.90
Rot. Bonds3

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

1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine (PubChem CID 99849049) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine.

Molecular Properties

Compound Name1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine
PubChem CID99849049
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine
SMILESCC/N=C(\NCC)N[C@@H]1[C@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C15H21N3/c1-3-16-15(17-4-2)18-14-12-9-10-7-5-6-8-11(10)13(12)14/h5-8,12-14H,3-4,9H2,1-2H3,(H2,16,17,18)/t12-,13-,14+/m0/s1
InChIKeyFKKAHUXGKZGAKX-MELADBBJSA-N
XLogP1.90
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 124777358
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-3-(furan-2-ylmethyl)-2-methylguanidine
CID 86779371
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
CID 110913304
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
1,2-diethyl-3-(2-phenylcyclopropyl)guanidine
CID 47091817
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-4-(methylamino)butanamide;hydrochloride
CID 119822539
4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
CID 129469957
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909809
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 119164356
1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464806
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
CID 111151570
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-amino-2-phenylpropanamide
CID 120594461

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine?
The IUPAC name of 1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine (CID 99849049) is 1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine.
What is the SMILES notation for 1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine?
The canonical SMILES for 1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine is CC/N=C(\NCC)N[C@@H]1[C@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of 1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine?
The InChIKey is FKKAHUXGKZGAKX-MELADBBJSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-16-15(17-4-2)18-14-12-9-10-7-5-6-8-11(10)13(12)14/h5-8,12-14H,3-4,9H2,1-2H3,(H2,16,17,18)/t12-,13-,14+/m0/s1.
What are the key properties of 1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine?
1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine has a molecular weight of 243.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-diethylguanidine is sourced from PubChem (CID 99849049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).