1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C22H29N3O2 — CID 110815909

IUPAC1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCc1ccc(C(C)C)cc1CC(=O)N1CCN(C(=O)Cc2cc[nH]c2)CC1
InChIInChI=1S/C22H29N3O2/c1-16(2)19-5-4-17(3)20(13-19)14-22(27)25-10-8-24(9-11-25)21(26)12-18-6-7-23-15-18/h4-7,13,15-16,23H,8-12,14H2,1-3H3
InChIKeyMNIRYPRXVHOHKJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.90
Rot. Bonds5

About 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110815909) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110815909
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCc1ccc(C(C)C)cc1CC(=O)N1CCN(C(=O)Cc2cc[nH]c2)CC1
InChIInChI=1S/C22H29N3O2/c1-16(2)19-5-4-17(3)20(13-19)14-22(27)25-10-8-24(9-11-25)21(26)12-18-6-7-23-15-18/h4-7,13,15-16,23H,8-12,14H2,1-3H3
InChIKeyMNIRYPRXVHOHKJ-UHFFFAOYSA-N
XLogP2.90
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
2-(2-methyl-5-propan-2-ylphenyl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 110814133
1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815099
1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815895
1-(4-methylpiperidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769091
1-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815070
1-[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815594
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110804316
1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110803186
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110814857
1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
CID 110774438

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110815909) is 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is Cc1ccc(C(C)C)cc1CC(=O)N1CCN(C(=O)Cc2cc[nH]c2)CC1.
What is the InChIKey of 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is MNIRYPRXVHOHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16(2)19-5-4-17(3)20(13-19)14-22(27)25-10-8-24(9-11-25)21(26)12-18-6-7-23-15-18/h4-7,13,15-16,23H,8-12,14H2,1-3H3.
What are the key properties of 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 367.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methyl-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110815909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).