3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane

C28H38N2O2 — CID 143501460

IUPAC3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane
SMILESC=C/C=C\C=C.CCC.CN(C)Cc1ccc(-c2ccc(CN3CCOC3=O)cc2)cc1
InChIInChI=1S/C19H22N2O2.C6H8.C3H8/c1-20(2)13-15-3-7-17(8-4-15)18-9-5-16(6-10-18)14-21-11-12-23-19(21)22;1-3-5-6-4-2;1-3-2/h3-10H,11-14H2,1-2H3;3-6H,1-2H2;3H2,1-2H3/b;6-5-;
InChIKeyYHXIAYVKBMCDOY-XRPAZMCKSA-N
MW434.62 g/mol
LogP6.70
Rot. Bonds7

About 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane

3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane (PubChem CID 143501460) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane.

Molecular Properties

Compound Name3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane
PubChem CID143501460
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane
SMILESC=C/C=C\C=C.CCC.CN(C)Cc1ccc(-c2ccc(CN3CCOC3=O)cc2)cc1
InChIInChI=1S/C19H22N2O2.C6H8.C3H8/c1-20(2)13-15-3-7-17(8-4-15)18-9-5-16(6-10-18)14-21-11-12-23-19(21)22;1-3-5-6-4-2;1-3-2/h3-10H,11-14H2,1-2H3;3-6H,1-2H2;3H2,1-2H3/b;6-5-;
InChIKeyYHXIAYVKBMCDOY-XRPAZMCKSA-N
XLogP6.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane?
The IUPAC name of 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane (CID 143501460) is 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane.
What is the SMILES notation for 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane?
The canonical SMILES for 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane is C=C/C=C\C=C.CCC.CN(C)Cc1ccc(-c2ccc(CN3CCOC3=O)cc2)cc1.
What is the InChIKey of 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane?
The InChIKey is YHXIAYVKBMCDOY-XRPAZMCKSA-N. The full InChI is InChI=1S/C19H22N2O2.C6H8.C3H8/c1-20(2)13-15-3-7-17(8-4-15)18-9-5-16(6-10-18)14-21-11-12-23-19(21)22;1-3-5-6-4-2;1-3-2/h3-10H,11-14H2,1-2H3;3-6H,1-2H2;3H2,1-2H3/b;6-5-;.
What are the key properties of 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane?
3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane has a molecular weight of 434.62 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one;(3Z)-hexa-1,3,5-triene;propane is sourced from PubChem (CID 143501460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).