bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride

C48H66Cl4N4O7 — CID 131711466

IUPACbis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride
SMILESCCN(CC)CC(=O)c1ccc2oc3ccc(C(=O)CN(CC)CC)cc3c2c1.CCN(CC)CC(=O)c1ccc2oc3ccc(C(=O)CN(CC)CC)cc3c2c1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C24H30N2O3.4ClH.H2O/c2*1-5-25(6-2)15-21(27)17-9-11-23-19(13-17)20-14-18(10-12-24(20)29-23)22(28)16-26(7-3)8-4;;;;;/h2*9-14H,5-8,15-16H2,1-4H3;4*1H;1H2
InChIKeyPGCUORUHWTUXLR-UHFFFAOYSA-N
MW952.89 g/mol
LogP10.13
Rot. Bonds20

About bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride

bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride (PubChem CID 131711466) has the molecular formula C48H66Cl4N4O7 and a molecular weight of 952.89 g/mol. Its IUPAC name is bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride
PubChem CID131711466
Molecular FormulaC48H66Cl4N4O7
Molecular Weight952.89 g/mol
Exact Mass950.37
IUPAC Namebis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride
SMILESCCN(CC)CC(=O)c1ccc2oc3ccc(C(=O)CN(CC)CC)cc3c2c1.CCN(CC)CC(=O)c1ccc2oc3ccc(C(=O)CN(CC)CC)cc3c2c1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C24H30N2O3.4ClH.H2O/c2*1-5-25(6-2)15-21(27)17-9-11-23-19(13-17)20-14-18(10-12-24(20)29-23)22(28)16-26(7-3)8-4;;;;;/h2*9-14H,5-8,15-16H2,1-4H3;4*1H;1H2
InChIKeyPGCUORUHWTUXLR-UHFFFAOYSA-N
XLogP10.13
TPSA139.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.89
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(diethylamino)-1-[6-[2-(diethylamino)acetyl]-9H-xanthen-2-yl]ethanone
CID 54369221
1-(3-amino-4-fluorophenyl)-2-(diethylamino)ethanone
CID 96659527
2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride
CID 21327084
2-(diethylamino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 14471317
2-N,7-N-bis[3-(diethylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide
CID 515386
2-(diethylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82050770
1-dibenzofuran-2-yl-3-methylbutan-1-one
CID 43160223
N-propyldibenzofuran-2-carboxamide
CID 19048225
1-dibenzofuran-2-yl-2-methylpropan-1-one;ethane
CID 170789790
1-dibenzofuran-2-yl-2-phenylethanone
CID 15691957
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 62029540
[4-(dibenzofuran-2-carbonyl)phenyl]-dibenzofuran-2-ylmethanone
CID 71375763

Frequently Asked Questions

What is the IUPAC name of bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride?
The IUPAC name of bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride (CID 131711466) is bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride?
The canonical SMILES for bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride is CCN(CC)CC(=O)c1ccc2oc3ccc(C(=O)CN(CC)CC)cc3c2c1.CCN(CC)CC(=O)c1ccc2oc3ccc(C(=O)CN(CC)CC)cc3c2c1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride?
The InChIKey is PGCUORUHWTUXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H30N2O3.4ClH.H2O/c2*1-5-25(6-2)15-21(27)17-9-11-23-19(13-17)20-14-18(10-12-24(20)29-23)22(28)16-26(7-3)8-4;;;;;/h2*9-14H,5-8,15-16H2,1-4H3;4*1H;1H2.
What are the key properties of bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride?
bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride has a molecular weight of 952.89 g/mol, XLogP of 10.13, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(diethylamino)-1-[8-[2-(diethylamino)acetyl]dibenzofuran-2-yl]ethanone);hydrate;tetrahydrochloride is sourced from PubChem (CID 131711466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).