4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one

C20H30N2O3 — CID 119647391

IUPAC4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCNCC1CCN(C(=O)CCCOc2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C20H30N2O3/c1-3-21-15-17-9-11-22(12-10-17)20(24)8-5-13-25-19-7-4-6-18(14-19)16(2)23/h4,6-7,14,17,21H,3,5,8-13,15H2,1-2H3
InChIKeyOBKADIKAVCJHRC-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.90
Rot. Bonds9

About 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one

4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one (PubChem CID 119647391) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
PubChem CID119647391
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCNCC1CCN(C(=O)CCCOc2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C20H30N2O3/c1-3-21-15-17-9-11-22(12-10-17)20(24)8-5-13-25-19-7-4-6-18(14-19)16(2)23/h4,6-7,14,17,21H,3,5,8-13,15H2,1-2H3
InChIKeyOBKADIKAVCJHRC-UHFFFAOYSA-N
XLogP2.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.90
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

1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid
CID 119166436
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 119644268
4-(3-acetylphenoxy)-N-[(1-ethylpiperidin-4-yl)methyl]butanamide
CID 51099911
4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119492322
5-(4-bromophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644514
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119648193
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
6-[4-[4-(ethylaminomethyl)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119646080
2-[1-[4-(3-methylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 56813577
2-(3-acetylphenoxy)-1-(4-aminopiperidin-1-yl)ethanone
CID 119376034
4-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644834
4-(3-acetylphenoxy)-N-[[(3S)-1-methylpiperidin-3-yl]methyl]butanamide
CID 95979549

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one (CID 119647391) is 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one is CCNCC1CCN(C(=O)CCCOc2cccc(C(C)=O)c2)CC1.
What is the InChIKey of 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
The InChIKey is OBKADIKAVCJHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-21-15-17-9-11-22(12-10-17)20(24)8-5-13-25-19-7-4-6-18(14-19)16(2)23/h4,6-7,14,17,21H,3,5,8-13,15H2,1-2H3.
What are the key properties of 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119647391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).