4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride

C18H27ClN2O3 — CID 119492322

IUPAC4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)CCCOc2cccc(C(C)=O)c2)C1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-14(21)15-6-3-8-17(12-15)23-11-5-9-18(22)20-10-4-7-16(13-20)19-2;/h3,6,8,12,16,19H,4-5,7,9-11,13H2,1-2H3;1H
InChIKeyBIVGIJAOCLKLDG-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.68
Rot. Bonds7

About 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride

4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119492322) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119492322
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)CCCOc2cccc(C(C)=O)c2)C1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-14(21)15-6-3-8-17(12-15)23-11-5-9-18(22)20-10-4-7-16(13-20)19-2;/h3,6,8,12,16,19H,4-5,7,9-11,13H2,1-2H3;1H
InChIKeyBIVGIJAOCLKLDG-UHFFFAOYSA-N
XLogP2.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119487644
1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid
CID 119166436
4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119647391
5-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119488002
1-[3-(methylamino)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 81466275
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
4-(3-acetylphenoxy)-N-[[(3S)-1-methylpiperidin-3-yl]methyl]butanamide
CID 95979549
1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride
CID 2994155
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
2-(3-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535582
4-(3-acetylphenoxy)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]butan-1-one
CID 120748950
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride (CID 119492322) is 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride is CNC1CCCN(C(=O)CCCOc2cccc(C(C)=O)c2)C1.Cl.
What is the InChIKey of 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is BIVGIJAOCLKLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.ClH/c1-14(21)15-6-3-8-17(12-15)23-11-5-9-18(22)20-10-4-7-16(13-20)19-2;/h3,6,8,12,16,19H,4-5,7,9-11,13H2,1-2H3;1H.
What are the key properties of 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride?
4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119492322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).