2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one

C27H31N3O3 — CID 108535764

IUPAC2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccccc1C(C)C)C(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C27H31N3O3/c1-20(2)24-8-4-5-9-25(24)33-21(3)26(31)29-16-18-30(19-17-29)27(32)22-10-12-23(13-11-22)28-14-6-7-15-28/h4-15,20-21H,16-19H2,1-3H3
InChIKeyGSSIZTPAYAOCCI-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.35
Rot. Bonds6

About 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one

2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 108535764) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one
PubChem CID108535764
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccccc1C(C)C)C(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C27H31N3O3/c1-20(2)24-8-4-5-9-25(24)33-21(3)26(31)29-16-18-30(19-17-29)27(32)22-10-12-23(13-11-22)28-14-6-7-15-28/h4-15,20-21H,16-19H2,1-3H3
InChIKeyGSSIZTPAYAOCCI-UHFFFAOYSA-N
XLogP4.35
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 108535800
ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929672
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108546579
2-(2-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108535794
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
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-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546585
(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108533978
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
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 28568311

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one (CID 108535764) is 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one is CC(Oc1ccccc1C(C)C)C(=O)N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is GSSIZTPAYAOCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(2)24-8-4-5-9-25(24)33-21(3)26(31)29-16-18-30(19-17-29)27(32)22-10-12-23(13-11-22)28-14-6-7-15-28/h4-15,20-21H,16-19H2,1-3H3.
What are the key properties of 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one?
2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 445.56 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108535764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).