3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one

C22H32N2O3 — CID 53150067

IUPAC3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC(COc2ccc(C(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C22H32N2O3/c1-17(2)14-21(25)24-13-5-6-18(15-24)16-27-20-9-7-19(8-10-20)22(26)23-11-3-4-12-23/h7-10,17-18H,3-6,11-16H2,1-2H3
InChIKeyUEFWFPBKLINNOU-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.59
Rot. Bonds6

About 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one

3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one (PubChem CID 53150067) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
PubChem CID53150067
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCC(COc2ccc(C(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C22H32N2O3/c1-17(2)14-21(25)24-13-5-6-18(15-24)16-27-20-9-7-19(8-10-20)22(26)23-11-3-4-12-23/h7-10,17-18H,3-6,11-16H2,1-2H3
InChIKeyUEFWFPBKLINNOU-UHFFFAOYSA-N
XLogP3.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097768
3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097651
3-methyl-1-[4-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one
CID 53150429
2-(3-methoxyphenyl)-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150064
2-(2-fluorophenyl)-1-[3-[[4-(piperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150037
[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
[4-[[(3R)-1-(2,4-dimethylbenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097584
[4-[[(3S)-1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097621
[4-[[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 95097674
[4-[[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 53150030
[4-[[(3R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097592
[4-[[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 95097466

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one (CID 53150067) is 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCCC(COc2ccc(C(=O)N3CCCC3)cc2)C1.
What is the InChIKey of 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is UEFWFPBKLINNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-17(2)14-21(25)24-13-5-6-18(15-24)16-27-20-9-7-19(8-10-20)22(26)23-11-3-4-12-23/h7-10,17-18H,3-6,11-16H2,1-2H3.
What are the key properties of 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one?
3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 372.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 53150067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).