1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one

C20H28N2O2 — CID 141337074

IUPAC1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC(Oc2ccc(N3C=CCC3)cc2)C1
InChIInChI=1S/C20H28N2O2/c1-16(2)14-20(23)22-13-5-6-19(15-22)24-18-9-7-17(8-10-18)21-11-3-4-12-21/h3,7-11,16,19H,4-6,12-15H2,1-2H3
InChIKeyAJWJUGXKHFONBK-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.83
Rot. Bonds5

About 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one

1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 141337074) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID141337074
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC(Oc2ccc(N3C=CCC3)cc2)C1
InChIInChI=1S/C20H28N2O2/c1-16(2)14-20(23)22-13-5-6-19(15-22)24-18-9-7-17(8-10-18)21-11-3-4-12-21/h3,7-11,16,19H,4-6,12-15H2,1-2H3
InChIKeyAJWJUGXKHFONBK-UHFFFAOYSA-N
XLogP3.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 58032837
3-methyl-1-[3-[(4-methylphenyl)methoxy]piperidin-1-yl]butan-1-one
CID 46028750
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
2-(4-ethoxyphenoxy)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255770
3-(4-methylphenoxy)piperidine-1-carboxylic acid
CID 175309673
2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 119100727
3-(4-methoxyphenyl)-1-(3-phenoxypiperidin-1-yl)propan-1-one
CID 110605422
3-amino-1-[3-(2-chlorophenoxy)piperidin-1-yl]butan-1-one
CID 120873460
3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150067
1-(3-pyridin-4-yloxypiperidin-1-yl)-2-pyrrol-1-ylethanone
CID 122255870
[4-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 141336866

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one (CID 141337074) is 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCC(Oc2ccc(N3C=CCC3)cc2)C1.
What is the InChIKey of 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is AJWJUGXKHFONBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-16(2)14-20(23)22-13-5-6-19(15-22)24-18-9-7-17(8-10-18)21-11-3-4-12-21/h3,7-11,16,19H,4-6,12-15H2,1-2H3.
What are the key properties of 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one?
1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 328.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,3-dihydropyrrol-1-yl)phenoxy]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 141337074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).