3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde

C18H26N2O3 — CID 101423971

IUPAC3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
SMILESCC(=O)N1CCN(Cc2cc(C(C)(C)C)cc(C=O)c2O)CC1
InChIInChI=1S/C18H26N2O3/c1-13(22)20-7-5-19(6-8-20)11-14-9-16(18(2,3)4)10-15(12-21)17(14)23/h9-10,12,23H,5-8,11H2,1-4H3
InChIKeyFSJMSTIEHLCPPR-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.17
Rot. Bonds3

About 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde

3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde (PubChem CID 101423971) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
PubChem CID101423971
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
SMILESCC(=O)N1CCN(Cc2cc(C(C)(C)C)cc(C=O)c2O)CC1
InChIInChI=1S/C18H26N2O3/c1-13(22)20-7-5-19(6-8-20)11-14-9-16(18(2,3)4)10-15(12-21)17(14)23/h9-10,12,23H,5-8,11H2,1-4H3
InChIKeyFSJMSTIEHLCPPR-UHFFFAOYSA-N
XLogP2.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
CID 170744084
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
1-[4-[[5-tert-butyl-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 86718586
5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde
CID 54768785
1-[4-[(5-amino-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 43375641
N-tert-butyl-1-[[5-tert-butyl-3-[2-[[5-tert-butyl-3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]-2-hydroxyphenyl]methyl]piperidine-4-carboxamide
CID 136690944
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 70481407
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride
CID 70481406
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
CID 100998969
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate
CID 102448277

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde?
The IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde (CID 101423971) is 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde?
The canonical SMILES for 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde is CC(=O)N1CCN(Cc2cc(C(C)(C)C)cc(C=O)c2O)CC1.
What is the InChIKey of 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde?
The InChIKey is FSJMSTIEHLCPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(22)20-7-5-19(6-8-20)11-14-9-16(18(2,3)4)10-15(12-21)17(14)23/h9-10,12,23H,5-8,11H2,1-4H3.
What are the key properties of 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde?
3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde has a molecular weight of 318.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde is sourced from PubChem (CID 101423971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).