1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one

C17H26N2O2 — CID 119394761

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
SMILESCNCC1CCCN(C(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-18-13-15-7-5-11-19(14-15)17(20)10-6-12-21-16-8-3-2-4-9-16/h2-4,8-9,15,18H,5-7,10-14H2,1H3
InChIKeyZZJUFHBJUYRBIW-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.30
Rot. Bonds7

About 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one

1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one (PubChem CID 119394761) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
PubChem CID119394761
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
SMILESCNCC1CCCN(C(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-18-13-15-7-5-11-19(14-15)17(20)10-6-12-21-16-8-3-2-4-9-16/h2-4,8-9,15,18H,5-7,10-14H2,1H3
InChIKeyZZJUFHBJUYRBIW-UHFFFAOYSA-N
XLogP2.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.30
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-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119394876
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
4-(2-chlorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124685926
3-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395321
3-(4-fluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395905
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119395608
4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124594630
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119397554
N-[4-[3-(methylaminomethyl)piperidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
CID 119398775
4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124613384
3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
CID 124700081
[3-(methylaminomethyl)piperidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119396946

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one (CID 119394761) is 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one is CNCC1CCCN(C(=O)CCCOc2ccccc2)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is ZZJUFHBJUYRBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-18-13-15-7-5-11-19(14-15)17(20)10-6-12-21-16-8-3-2-4-9-16/h2-4,8-9,15,18H,5-7,10-14H2,1H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one?
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 119394761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).