2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride

C19H23Cl3N2O2 — CID 70438284

IUPAC2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride
SMILESCCC[C@]12CCC(=O)C=C1c1c(cc(OC/C(N)=N/C)c(Cl)c1Cl)C2.Cl
InChIInChI=1S/C19H22Cl2N2O2.ClH/c1-3-5-19-6-4-12(24)8-13(19)16-11(9-19)7-14(17(20)18(16)21)25-10-15(22)23-2;/h7-8H,3-6,9-10H2,1-2H3,(H2,22,23);1H/t19-;/m1./s1
InChIKeyWVDKHXNDJQFCKR-FSRHSHDFSA-N
MW417.76 g/mol
LogP4.87
Rot. Bonds5

About 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride

2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride (PubChem CID 70438284) has the molecular formula C19H23Cl3N2O2 and a molecular weight of 417.76 g/mol. Its IUPAC name is 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride.

Molecular Properties

Compound Name2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride
PubChem CID70438284
Molecular FormulaC19H23Cl3N2O2
Molecular Weight417.76 g/mol
Exact Mass416.08
IUPAC Name2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride
SMILESCCC[C@]12CCC(=O)C=C1c1c(cc(OC/C(N)=N/C)c(Cl)c1Cl)C2.Cl
InChIInChI=1S/C19H22Cl2N2O2.ClH/c1-3-5-19-6-4-12(24)8-13(19)16-11(9-19)7-14(17(20)18(16)21)25-10-15(22)23-2;/h7-8H,3-6,9-10H2,1-2H3,(H2,22,23);1H/t19-;/m1./s1
InChIKeyWVDKHXNDJQFCKR-FSRHSHDFSA-N
XLogP4.87
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.76
LogP ≤ 54.87
H-Bond Donors ≤ 51
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

2-[(3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl)oxy]-N-methylsulfonylacetamide
CID 14306607
2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide
CID 21289571
2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 12806940
2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile
CID 21289570
tert-butyl 2-[[2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetyl]amino]acetate
CID 20520810
5,6-dichloro-9a-ethyl-7-(2-imidazol-1-yl-2-oxoethoxy)-2,9-dihydro-1H-fluoren-3-one;2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid
CID 70554953
(9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one
CID 20666295
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid
CID 70517272
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid
CID 70517094
2-[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]acetamide;2-[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]acetic acid
CID 70387287
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-ylpropanoic acid
CID 70517333
5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one
CID 54155242

Frequently Asked Questions

What is the IUPAC name of 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride?
The IUPAC name of 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride (CID 70438284) is 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride.
What is the SMILES notation for 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride?
The canonical SMILES for 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride is CCC[C@]12CCC(=O)C=C1c1c(cc(OC/C(N)=N/C)c(Cl)c1Cl)C2.Cl.
What is the InChIKey of 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride?
The InChIKey is WVDKHXNDJQFCKR-FSRHSHDFSA-N. The full InChI is InChI=1S/C19H22Cl2N2O2.ClH/c1-3-5-19-6-4-12(24)8-13(19)16-11(9-19)7-14(17(20)18(16)21)25-10-15(22)23-2;/h7-8H,3-6,9-10H2,1-2H3,(H2,22,23);1H/t19-;/m1./s1.
What are the key properties of 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride?
2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride has a molecular weight of 417.76 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride is sourced from PubChem (CID 70438284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).