2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione

C32H48N2O4 — CID 3094843

IUPAC2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
SMILESCCOc1ccc(C(=O)C(CCC(CN(CC)CC)C(=O)c2ccc(OCC)cc2)CN(CC)CC)cc1
InChIInChI=1S/C32H48N2O4/c1-7-33(8-2)23-27(31(35)25-15-19-29(20-16-25)37-11-5)13-14-28(24-34(9-3)10-4)32(36)26-17-21-30(22-18-26)38-12-6/h15-22,27-28H,7-14,23-24H2,1-6H3
InChIKeyASTADIVAIXQGGP-UHFFFAOYSA-N
MW524.75 g/mol
LogP6.25
Rot. Bonds19

About 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione

2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione (PubChem CID 3094843) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione.

Molecular Properties

Compound Name2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
PubChem CID3094843
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Name2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
SMILESCCOc1ccc(C(=O)C(CCC(CN(CC)CC)C(=O)c2ccc(OCC)cc2)CN(CC)CC)cc1
InChIInChI=1S/C32H48N2O4/c1-7-33(8-2)23-27(31(35)25-15-19-29(20-16-25)37-11-5)13-14-28(24-34(9-3)10-4)32(36)26-17-21-30(22-18-26)38-12-6/h15-22,27-28H,7-14,23-24H2,1-6H3
InChIKeyASTADIVAIXQGGP-UHFFFAOYSA-N
XLogP6.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3705952
2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 4872619
1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
CID 4555483
[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
CID 44658399
(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 99659374
(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 40877312
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
N,N-diethyl-2,2-dimethylpropan-1-amine;4-ethoxybenzoic acid;hydrochloride
CID 20976319
1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
CID 112512233
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
methyl 5-(4-ethoxyphenyl)-4-(methylamino)-5-oxopentanoate
CID 82348457

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
The IUPAC name of 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione (CID 3094843) is 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione.
What is the SMILES notation for 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
The canonical SMILES for 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione is CCOc1ccc(C(=O)C(CCC(CN(CC)CC)C(=O)c2ccc(OCC)cc2)CN(CC)CC)cc1.
What is the InChIKey of 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
The InChIKey is ASTADIVAIXQGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O4/c1-7-33(8-2)23-27(31(35)25-15-19-29(20-16-25)37-11-5)13-14-28(24-34(9-3)10-4)32(36)26-17-21-30(22-18-26)38-12-6/h15-22,27-28H,7-14,23-24H2,1-6H3.
What are the key properties of 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione has a molecular weight of 524.75 g/mol, XLogP of 6.25, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione is sourced from PubChem (CID 3094843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).