2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide

C19H22Cl2N2O2 — CID 21289571

IUPAC2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide
SMILES[H]/N=C(\N)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CCC1(CCC)CC2
InChIInChI=1S/C19H22Cl2N2O2/c1-2-5-19-6-3-11-8-14(25-10-15(22)23)17(20)18(21)16(11)13(19)9-12(24)4-7-19/h8-9H,2-7,10H2,1H3,(H3,22,23)
InChIKeyNTUHTVIFQHVDEB-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.79
Rot. Bonds5

About 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide

2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide (PubChem CID 21289571) has the molecular formula C19H22Cl2N2O2 and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide.

Molecular Properties

Compound Name2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide
PubChem CID21289571
Molecular FormulaC19H22Cl2N2O2
Molecular Weight381.30 g/mol
Exact Mass380.11
IUPAC Name2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide
SMILES[H]/N=C(\N)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CCC1(CCC)CC2
InChIInChI=1S/C19H22Cl2N2O2/c1-2-5-19-6-3-11-8-14(25-10-15(22)23)17(20)18(21)16(11)13(19)9-12(24)4-7-19/h8-9H,2-7,10H2,1H3,(H3,22,23)
InChIKeyNTUHTVIFQHVDEB-UHFFFAOYSA-N
XLogP4.79
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.79
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

2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile
CID 21289570
2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride
CID 70438284
2-[(3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl)oxy]-N-methylsulfonylacetamide
CID 14306607
tert-butyl 2-[[2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetyl]amino]acetate
CID 20520810
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
5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one
CID 54155242
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-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 22841135
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-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-ylpropanoic acid
CID 70517333
4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid
CID 70387289

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide?
The IUPAC name of 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide (CID 21289571) is 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide.
What is the SMILES notation for 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide?
The canonical SMILES for 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide is [H]/N=C(\N)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CCC1(CCC)CC2.
What is the InChIKey of 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide?
The InChIKey is NTUHTVIFQHVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O2/c1-2-5-19-6-3-11-8-14(25-10-15(22)23)17(20)18(21)16(11)13(19)9-12(24)4-7-19/h8-9H,2-7,10H2,1H3,(H3,22,23).
What are the key properties of 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide?
2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide has a molecular weight of 381.30 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide is sourced from PubChem (CID 21289571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).