2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one

C31H46N2O2 — CID 154135338

IUPAC2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one
SMILESCCCCc1ccc(CC(CCC)(C(=O)c2ccc(N3CCOCC3)cc2)N(C)CCCC)cc1
InChIInChI=1S/C31H46N2O2/c1-5-8-10-26-11-13-27(14-12-26)25-31(19-7-3,32(4)20-9-6-2)30(34)28-15-17-29(18-16-28)33-21-23-35-24-22-33/h11-18H,5-10,19-25H2,1-4H3
InChIKeyHQPCZYSRUNWIQR-UHFFFAOYSA-N
MW478.72 g/mol
LogP6.56
Rot. Bonds14

About 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one

2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one (PubChem CID 154135338) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one
PubChem CID154135338
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one
SMILESCCCCc1ccc(CC(CCC)(C(=O)c2ccc(N3CCOCC3)cc2)N(C)CCCC)cc1
InChIInChI=1S/C31H46N2O2/c1-5-8-10-26-11-13-27(14-12-26)25-31(19-7-3,32(4)20-9-6-2)30(34)28-15-17-29(18-16-28)33-21-23-35-24-22-33/h11-18H,5-10,19-25H2,1-4H3
InChIKeyHQPCZYSRUNWIQR-UHFFFAOYSA-N
XLogP6.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 129174671
2-[dodecyl(methyl)amino]-1-(4-fluorophenyl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]butan-1-one
CID 129174742
2-[4-[2-[dodecyl(methyl)amino]-2-(4-piperidin-1-ylbenzoyl)butyl]phenyl]propanoic acid
CID 129174739
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 152691568
2-(dimethylamino)-1-[4-[(4-morpholin-4-ylphenyl)methyl]phenyl]-2,5-diphenylpentan-1-one
CID 174755377
1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione
CID 129174730
3-(dimethylamino)-3-[(4-methylphenyl)methyl]-4-(4-morpholin-4-ylphenyl)butan-2-one
CID 66716078
2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 175491521
2-[1-(methylamino)propyl]-2-[[4-(2-methylpropyl)phenyl]methyl]-1-(4-morpholin-4-ylphenyl)hexan-1-one
CID 139844588
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
2-benzyl-2-[dimethyl(trimethylsilyl)silyl]oxy-1-(4-morpholin-4-ylphenyl)butan-1-one
CID 164713973
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;1-[9-butyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 54422455

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one?
The IUPAC name of 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one (CID 154135338) is 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one.
What is the SMILES notation for 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one?
The canonical SMILES for 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one is CCCCc1ccc(CC(CCC)(C(=O)c2ccc(N3CCOCC3)cc2)N(C)CCCC)cc1.
What is the InChIKey of 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one?
The InChIKey is HQPCZYSRUNWIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-5-8-10-26-11-13-27(14-12-26)25-31(19-7-3,32(4)20-9-6-2)30(34)28-15-17-29(18-16-28)33-21-23-35-24-22-33/h11-18H,5-10,19-25H2,1-4H3.
What are the key properties of 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one?
2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one has a molecular weight of 478.72 g/mol, XLogP of 6.56, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-2-[(4-butylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)pentan-1-one is sourced from PubChem (CID 154135338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).