2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione

C28H40N2O4 — CID 3705952

IUPAC2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
SMILESCCOc1ccc(C(=O)C(CCC(CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1
InChIInChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3
InChIKeyGLPYUDVIUIXMCD-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.69
Rot. Bonds15

About 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione

2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione (PubChem CID 3705952) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione.

Molecular Properties

Compound Name2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
PubChem CID3705952
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
SMILESCCOc1ccc(C(=O)C(CCC(CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1
InChIInChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3
InChIKeyGLPYUDVIUIXMCD-UHFFFAOYSA-N
XLogP4.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3094843
(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 40877312
2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 4872619
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
CID 44658399
1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
CID 4555483
2-[2-(dimethylamino)ethylamino]-1-(4-ethoxyphenyl)propan-1-one
CID 82100821
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
2-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 139224093
1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
CID 112512233
(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 99659374

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
The IUPAC name of 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione (CID 3705952) is 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione.
What is the SMILES notation for 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
The canonical SMILES for 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione is CCOc1ccc(C(=O)C(CCC(CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1.
What is the InChIKey of 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
The InChIKey is GLPYUDVIUIXMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-7-33-25-15-11-21(12-16-25)27(31)23(19-29(3)4)9-10-24(20-30(5)6)28(32)22-13-17-26(18-14-22)34-8-2/h11-18,23-24H,7-10,19-20H2,1-6H3.
What are the key properties of 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione?
2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione has a molecular weight of 468.64 g/mol, XLogP of 4.69, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione is sourced from PubChem (CID 3705952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).