4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

C21H27N3O2 — CID 70706068

IUPAC4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)c3ccn(C(C)(C)C)c3)CC2=O)cc1
InChIInChI=1S/C21H27N3O2/c1-16-5-7-17(8-6-16)13-22-11-12-23(15-19(22)25)20(26)18-9-10-24(14-18)21(2,3)4/h5-10,14H,11-13,15H2,1-4H3
InChIKeyMOCCKKHARUJMJD-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.04
Rot. Bonds3

About 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one (PubChem CID 70706068) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
PubChem CID70706068
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)c3ccn(C(C)(C)C)c3)CC2=O)cc1
InChIInChI=1S/C21H27N3O2/c1-16-5-7-17(8-6-16)13-22-11-12-23(15-19(22)25)20(26)18-9-10-24(14-18)21(2,3)4/h5-10,14H,11-13,15H2,1-4H3
InChIKeyMOCCKKHARUJMJD-UHFFFAOYSA-N
XLogP3.04
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 91837307
4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70725599
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70745152
methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96572112
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
1-[(4-methoxyphenyl)methyl]-4-(4-propylbenzoyl)piperazin-2-one
CID 70767558
1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one
CID 70733594
4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 56743160
4-[(4-methylphenyl)methyl]-3-oxo-N-[3-(pyridin-3-ylamino)propyl]piperazine-1-carboxamide
CID 122561901
1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one
CID 70788477
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one
CID 119795947
4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236

Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one (CID 70706068) is 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one is Cc1ccc(CN2CCN(C(=O)c3ccn(C(C)(C)C)c3)CC2=O)cc1.
What is the InChIKey of 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
The InChIKey is MOCCKKHARUJMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-5-7-17(8-6-16)13-22-11-12-23(15-19(22)25)20(26)18-9-10-24(14-18)21(2,3)4/h5-10,14H,11-13,15H2,1-4H3.
What are the key properties of 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one has a molecular weight of 353.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 70706068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).