2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

C20H28N2O3 — CID 134026636

IUPAC2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCC(C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C20H28N2O3/c1-15-5-6-16(2)18(13-15)25-14-19(23)21-11-7-17(8-12-21)20(24)22-9-3-4-10-22/h5-6,13,17H,3-4,7-12,14H2,1-2H3
InChIKeyLXIBESMADBVDSZ-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.54
Rot. Bonds4

About 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 134026636) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID134026636
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCC(C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C20H28N2O3/c1-15-5-6-16(2)18(13-15)25-14-19(23)21-11-7-17(8-12-21)20(24)22-9-3-4-10-22/h5-6,13,17H,3-4,7-12,14H2,1-2H3
InChIKeyLXIBESMADBVDSZ-UHFFFAOYSA-N
XLogP2.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966187
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55466170
2-[2-(hydroxymethyl)-4-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 63325592

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (CID 134026636) is 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is Cc1ccc(C)c(OCC(=O)N2CCC(C(=O)N3CCCC3)CC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is LXIBESMADBVDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15-5-6-16(2)18(13-15)25-14-19(23)21-11-7-17(8-12-21)20(24)22-9-3-4-10-22/h5-6,13,17H,3-4,7-12,14H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 344.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 134026636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).