4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde

C19H28N2O3 — CID 110769578

IUPAC4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde
SMILESCOc1c(CC(=O)N2CCN(C=O)CC2)cc(C)cc1C(C)(C)C
InChIInChI=1S/C19H28N2O3/c1-14-10-15(18(24-5)16(11-14)19(2,3)4)12-17(23)21-8-6-20(13-22)7-9-21/h10-11,13H,6-9,12H2,1-5H3
InChIKeyHYPGYQVCZLRTJG-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.14
Rot. Bonds4

About 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde

4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde (PubChem CID 110769578) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde
PubChem CID110769578
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde
SMILESCOc1c(CC(=O)N2CCN(C=O)CC2)cc(C)cc1C(C)(C)C
InChIInChI=1S/C19H28N2O3/c1-14-10-15(18(24-5)16(11-14)19(2,3)4)12-17(23)21-8-6-20(13-22)7-9-21/h10-11,13H,6-9,12H2,1-5H3
InChIKeyHYPGYQVCZLRTJG-UHFFFAOYSA-N
XLogP2.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 110769579
4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde
CID 110767542
2-(2-methoxy-3,5-dimethylphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110769302
4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996033
1-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperidin-4-one
CID 98019322
4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017916
1-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]cyclopropan-1-ol
CID 117374422
1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815924
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 110810167
N-(3-aminopropyl)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetamide
CID 57308752
4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813893
1-[(3-tert-butyl-2-methoxy-5-methylphenyl)methylamino]propan-2-ol
CID 112513655

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde (CID 110769578) is 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde is COc1c(CC(=O)N2CCN(C=O)CC2)cc(C)cc1C(C)(C)C.
What is the InChIKey of 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is HYPGYQVCZLRTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-10-15(18(24-5)16(11-14)19(2,3)4)12-17(23)21-8-6-20(13-22)7-9-21/h10-11,13H,6-9,12H2,1-5H3.
What are the key properties of 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde?
4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 332.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110769578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).