4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one

C19H29NO3 — CID 99789418

IUPAC4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one
SMILESCO[C@H]1CN(C(=O)CCCOc2ccc(C)c(C)c2)CC[C@@H]1C
InChIInChI=1S/C19H29NO3/c1-14-7-8-17(12-16(14)3)23-11-5-6-19(21)20-10-9-15(2)18(13-20)22-4/h7-8,12,15,18H,5-6,9-11,13H2,1-4H3/t15-,18-/m0/s1
InChIKeyNUJPPYXUBDEZNW-YJBOKZPZSA-N
MW319.44 g/mol
LogP3.35
Rot. Bonds6

About 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one

4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one (PubChem CID 99789418) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one
PubChem CID99789418
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one
SMILESCO[C@H]1CN(C(=O)CCCOc2ccc(C)c(C)c2)CC[C@@H]1C
InChIInChI=1S/C19H29NO3/c1-14-7-8-17(12-16(14)3)23-11-5-6-19(21)20-10-9-15(2)18(13-20)22-4/h7-8,12,15,18H,5-6,9-11,13H2,1-4H3/t15-,18-/m0/s1
InChIKeyNUJPPYXUBDEZNW-YJBOKZPZSA-N
XLogP3.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124613384
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride
CID 119625531
4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 103900409
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
3-chloro-1-(3-methoxy-4-methylpiperidin-1-yl)propan-1-one
CID 102956855
1-[(3R)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
CID 129477947
1-[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one
CID 129477948
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 62372715
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 119664515
4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119577495
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one (CID 99789418) is 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one is CO[C@H]1CN(C(=O)CCCOc2ccc(C)c(C)c2)CC[C@@H]1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one?
The InChIKey is NUJPPYXUBDEZNW-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H29NO3/c1-14-7-8-17(12-16(14)3)23-11-5-6-19(21)20-10-9-15(2)18(13-20)22-4/h7-8,12,15,18H,5-6,9-11,13H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one?
4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one has a molecular weight of 319.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 99789418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).