1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one

C19H30NO3+ — CID 7380348

IUPAC1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCCCC[NH+]1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C19H29NO3/c1-4-18(21)17-9-5-6-10-19(17)22-12-8-7-11-20-13-15(2)23-16(3)14-20/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/p+1/t15-,16-/m1/s1
InChIKeyDUQKKLVIXMWGNZ-HZPDHXFCSA-O
MW320.45 g/mol
LogP2.13
Rot. Bonds8

About 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one

1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one (PubChem CID 7380348) has the molecular formula C19H30NO3+ and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one
PubChem CID7380348
Molecular FormulaC19H30NO3+
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1OCCCC[NH+]1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C19H29NO3/c1-4-18(21)17-9-5-6-10-19(17)22-12-8-7-11-20-13-15(2)23-16(3)14-20/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/p+1/t15-,16-/m1/s1
InChIKeyDUQKKLVIXMWGNZ-HZPDHXFCSA-O
XLogP2.13
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 52.13
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

1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one
CID 7394000
1-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]phenyl]ethanone
CID 7380245
(2R,6S)-4-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448
1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]butoxy]phenyl]propan-1-one
CID 7380349
(2R,6S)-2,6-dimethyl-4-[4-(2-phenylphenoxy)butyl]morpholin-4-ium
CID 7413622
(2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2183046
1-[2-[(5-methyloxolan-2-yl)methoxy]phenyl]propan-1-one
CID 103134352
1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
CID 7380370
1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone
CID 7380320
(2R,6S)-4-[4-(4-fluorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2184520
(2R,6S)-4-[3-(4-chloronaphthalen-1-yl)oxypropyl]-2,6-dimethylmorpholin-4-ium
CID 2183058
1-(2-pent-4-ynoxyphenyl)propan-1-one
CID 115870719

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one?
The IUPAC name of 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one (CID 7380348) is 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one is CCC(=O)c1ccccc1OCCCC[NH+]1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one?
The InChIKey is DUQKKLVIXMWGNZ-HZPDHXFCSA-O. The full InChI is InChI=1S/C19H29NO3/c1-4-18(21)17-9-5-6-10-19(17)22-12-8-7-11-20-13-15(2)23-16(3)14-20/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3/p+1/t15-,16-/m1/s1.
What are the key properties of 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one?
1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one has a molecular weight of 320.45 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one is sourced from PubChem (CID 7380348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).