4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one

C18H28NO3+ — CID 7379640

IUPAC4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H27NO3/c1-16(20)4-5-17-6-8-18(9-7-17)22-13-3-2-10-19-11-14-21-15-12-19/h6-9H,2-5,10-15H2,1H3/p+1
InChIKeySCABMOOTJGLPPY-UHFFFAOYSA-O
MW306.43 g/mol
LogP1.28
Rot. Bonds9

About 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one

4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one (PubChem CID 7379640) has the molecular formula C18H28NO3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one
PubChem CID7379640
Molecular FormulaC18H28NO3+
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H27NO3/c1-16(20)4-5-17-6-8-18(9-7-17)22-13-3-2-10-19-11-14-21-15-12-19/h6-9H,2-5,10-15H2,1H3/p+1
InChIKeySCABMOOTJGLPPY-UHFFFAOYSA-O
XLogP1.28
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pentoxyphenyl)butan-2-one
CID 19885189
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)
CID 153381495
3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
CID 44659622
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
CID 2993897
2-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)
CID 153381477
6-(4-butylphenoxy)hexan-2-one
CID 115492852
4-[4-(oxan-4-yloxy)phenyl]butan-2-one
CID 63937035
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one?
The IUPAC name of 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one (CID 7379640) is 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one.
What is the SMILES notation for 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one?
The canonical SMILES for 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one is CC(=O)CCc1ccc(OCCCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one?
The InChIKey is SCABMOOTJGLPPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27NO3/c1-16(20)4-5-17-6-8-18(9-7-17)22-13-3-2-10-19-11-14-21-15-12-19/h6-9H,2-5,10-15H2,1H3/p+1.
What are the key properties of 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one?
4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one has a molecular weight of 306.43 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one is sourced from PubChem (CID 7379640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).