1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione

C26H32N2O4 — CID 2826596

IUPAC1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione
SMILESCC1C(c2ccccc2)OCCN1C(=O)CCC(=O)N1CCOC(c2ccccc2)C1C
InChIInChI=1S/C26H32N2O4/c1-19-25(21-9-5-3-6-10-21)31-17-15-27(19)23(29)13-14-24(30)28-16-18-32-26(20(28)2)22-11-7-4-8-12-22/h3-12,19-20,25-26H,13-18H2,1-2H3
InChIKeyTVNQPXYDUXKBNI-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.74
Rot. Bonds5

About 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione

1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione (PubChem CID 2826596) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione
PubChem CID2826596
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione
SMILESCC1C(c2ccccc2)OCCN1C(=O)CCC(=O)N1CCOC(c2ccccc2)C1C
InChIInChI=1S/C26H32N2O4/c1-19-25(21-9-5-3-6-10-21)31-17-15-27(19)23(29)13-14-24(30)28-16-18-32-26(20(28)2)22-11-7-4-8-12-22/h3-12,19-20,25-26H,13-18H2,1-2H3
InChIKeyTVNQPXYDUXKBNI-UHFFFAOYSA-N
XLogP3.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione?
The IUPAC name of 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione (CID 2826596) is 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione is CC1C(c2ccccc2)OCCN1C(=O)CCC(=O)N1CCOC(c2ccccc2)C1C.
What is the InChIKey of 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione?
The InChIKey is TVNQPXYDUXKBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-19-25(21-9-5-3-6-10-21)31-17-15-27(19)23(29)13-14-24(30)28-16-18-32-26(20(28)2)22-11-7-4-8-12-22/h3-12,19-20,25-26H,13-18H2,1-2H3.
What are the key properties of 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione?
1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione has a molecular weight of 436.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione is sourced from PubChem (CID 2826596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).