2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one

C31H46N2O2 — CID 139844588

IUPAC2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one
SMILESCCCCC(Cc1ccc(CC(C)C)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)C(CC)NC
InChIInChI=1S/C31H46N2O2/c1-6-8-17-31(29(7-2)32-5,23-26-11-9-25(10-12-26)22-24(3)4)30(34)27-13-15-28(16-14-27)33-18-20-35-21-19-33/h9-16,24,29,32H,6-8,17-23H2,1-5H3
InChIKeyZKXYULKRAAODPK-UHFFFAOYSA-N
MW478.72 g/mol
LogP6.32
Rot. Bonds13

About 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one

2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one (PubChem CID 139844588) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one.

Molecular Properties

Compound Name2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one
PubChem CID139844588
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one
SMILESCCCCC(Cc1ccc(CC(C)C)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)C(CC)NC
InChIInChI=1S/C31H46N2O2/c1-6-8-17-31(29(7-2)32-5,23-26-11-9-25(10-12-26)22-24(3)4)30(34)27-13-15-28(16-14-27)33-18-20-35-21-19-33/h9-16,24,29,32H,6-8,17-23H2,1-5H3
InChIKeyZKXYULKRAAODPK-UHFFFAOYSA-N
XLogP6.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one?
The IUPAC name of 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one (CID 139844588) is 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one.
What is the SMILES notation for 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one?
The canonical SMILES for 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one is CCCCC(Cc1ccc(CC(C)C)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)C(CC)NC.
What is the InChIKey of 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one?
The InChIKey is ZKXYULKRAAODPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-6-8-17-31(29(7-2)32-5,23-26-11-9-25(10-12-26)22-24(3)4)30(34)27-13-15-28(16-14-27)33-18-20-35-21-19-33/h9-16,24,29,32H,6-8,17-23H2,1-5H3.
What are the key properties of 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one?
2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one has a molecular weight of 478.72 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one is sourced from PubChem (CID 139844588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).