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

C18H26N2O2 — CID 110767542

IUPAC4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde
SMILESCc1ccc(C(C)(C)C)cc1CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C18H26N2O2/c1-14-5-6-16(18(2,3)4)11-15(14)12-17(22)20-9-7-19(13-21)8-10-20/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyNDPBOPJCJWDBRM-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.14
Rot. Bonds3

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

4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde (PubChem CID 110767542) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde
PubChem CID110767542
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde
SMILESCc1ccc(C(C)(C)C)cc1CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C18H26N2O2/c1-14-5-6-16(18(2,3)4)11-15(14)12-17(22)20-9-7-19(13-21)8-10-20/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyNDPBOPJCJWDBRM-UHFFFAOYSA-N
XLogP2.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)acetyl]piperazine-1-carbaldehyde
CID 110769578
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944764
4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83935353
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
N-(4-tert-butylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113170567
2-(5-tert-butyl-2-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767353
1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
CID 110774438
4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995956
4-[2-(2,5-dimethylpyrazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850148
1-[4-(5-tert-butyl-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815099
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N-[(2-methylphenyl)methyl]acetamide
CID 113161375

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde (CID 110767542) is 4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde is Cc1ccc(C(C)(C)C)cc1CC(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is NDPBOPJCJWDBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14-5-6-16(18(2,3)4)11-15(14)12-17(22)20-9-7-19(13-21)8-10-20/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of 4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde?
4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 302.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110767542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).