2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one

C20H30N2O3 — CID 108535800

IUPAC2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)C(C)Oc2ccccc2C(C)C)CC1
InChIInChI=1S/C20H30N2O3/c1-14(2)17-8-6-7-9-18(17)25-16(5)20(24)22-12-10-21(11-13-22)19(23)15(3)4/h6-9,14-16H,10-13H2,1-5H3
InChIKeyZIDDKSUJOZXTBW-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.90
Rot. Bonds5

About 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one (PubChem CID 108535800) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
PubChem CID108535800
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)C(C)Oc2ccccc2C(C)C)CC1
InChIInChI=1S/C20H30N2O3/c1-14(2)17-8-6-7-9-18(17)25-16(5)20(24)22-12-10-21(11-13-22)19(23)15(3)4/h6-9,14-16H,10-13H2,1-5H3
InChIKeyZIDDKSUJOZXTBW-UHFFFAOYSA-N
XLogP2.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43875713
(2R)-2-(2-propan-2-ylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 42562907
2-methyl-N-[1-[2-(2-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]propanamide
CID 108558492
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 28568311
1-[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]piperidine-4-carboxamide
CID 39730033
2-(2-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108535794
1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108544081
2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108535764
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92672374
2-(2-propan-2-ylphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546585

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one (CID 108535800) is 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(C(=O)C(C)Oc2ccccc2C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one?
The InChIKey is ZIDDKSUJOZXTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14(2)17-8-6-7-9-18(17)25-16(5)20(24)22-12-10-21(11-13-22)19(23)15(3)4/h6-9,14-16H,10-13H2,1-5H3.
What are the key properties of 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108535800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).