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

C26H36N2O4 — CID 40877312

IUPAC(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
SMILESCOc1ccc(C(=O)[C@@H](CC[C@@H](CN(C)C)C(=O)c2ccc(OC)cc2)CN(C)C)cc1
InChIInChI=1S/C26H36N2O4/c1-27(2)17-21(25(29)19-9-13-23(31-5)14-10-19)7-8-22(18-28(3)4)26(30)20-11-15-24(32-6)16-12-20/h9-16,21-22H,7-8,17-18H2,1-6H3/t21-,22-/m0/s1
InChIKeyUTLTYRQDCPGJCP-VXKWHMMOSA-N
MW440.58 g/mol
LogP3.91
Rot. Bonds13

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

(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione (PubChem CID 40877312) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione.

Molecular Properties

Compound Name(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
PubChem CID40877312
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
SMILESCOc1ccc(C(=O)[C@@H](CC[C@@H](CN(C)C)C(=O)c2ccc(OC)cc2)CN(C)C)cc1
InChIInChI=1S/C26H36N2O4/c1-27(2)17-21(25(29)19-9-13-23(31-5)14-10-19)7-8-22(18-28(3)4)26(30)20-11-15-24(32-6)16-12-20/h9-16,21-22H,7-8,17-18H2,1-6H3/t21-,22-/m0/s1
InChIKeyUTLTYRQDCPGJCP-VXKWHMMOSA-N
XLogP3.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione with MolForge

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Related Compounds

3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3705952
(2S,5S)-2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 98332379
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
CID 3913349
(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione
CID 70868340
[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium
CID 3983400
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
2-ethyl-1-(4-methoxyphenyl)pent-4-en-1-one
CID 10751309
(3S)-4-(4-methoxyphenyl)-N,N,3-trimethyl-4-oxobutanamide
CID 101399645

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione?
The IUPAC name of (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione (CID 40877312) is (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione.
What is the SMILES notation for (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione?
The canonical SMILES for (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione is COc1ccc(C(=O)[C@@H](CC[C@@H](CN(C)C)C(=O)c2ccc(OC)cc2)CN(C)C)cc1.
What is the InChIKey of (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione?
The InChIKey is UTLTYRQDCPGJCP-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-27(2)17-21(25(29)19-9-13-23(31-5)14-10-19)7-8-22(18-28(3)4)26(30)20-11-15-24(32-6)16-12-20/h9-16,21-22H,7-8,17-18H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione?
(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione has a molecular weight of 440.58 g/mol, XLogP of 3.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione is sourced from PubChem (CID 40877312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).