4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde

C17H26BN3O3 — CID 140726665

IUPAC4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde
SMILESCC1OB(c2ccc(CCN3CCN(C=O)CC3)nc2)OC1(C)C
InChIInChI=1S/C17H26BN3O3/c1-14-17(2,3)24-18(23-14)15-4-5-16(19-12-15)6-7-20-8-10-21(13-22)11-9-20/h4-5,12-14H,6-11H2,1-3H3
InChIKeyTWPLHUZZYVOLCQ-UHFFFAOYSA-N
MW331.22 g/mol
LogP0.31
Rot. Bonds5

About 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde

4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde (PubChem CID 140726665) has the molecular formula C17H26BN3O3 and a molecular weight of 331.22 g/mol. Its IUPAC name is 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde
PubChem CID140726665
Molecular FormulaC17H26BN3O3
Molecular Weight331.22 g/mol
Exact Mass331.21
IUPAC Name4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde
SMILESCC1OB(c2ccc(CCN3CCN(C=O)CC3)nc2)OC1(C)C
InChIInChI=1S/C17H26BN3O3/c1-14-17(2,3)24-18(23-14)15-4-5-16(19-12-15)6-7-20-8-10-21(13-22)11-9-20/h4-5,12-14H,6-11H2,1-3H3
InChIKeyTWPLHUZZYVOLCQ-UHFFFAOYSA-N
XLogP0.31
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde with MolForge

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Related Compounds

CID 158715115
CID 158715115
2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
CID 143907052
ethane;N-[3-ethenyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-methylthiohydroxylamine
CID 143020133
2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 89050639
[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanamine
CID 71041926
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 151601197
azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
CID 159565989
5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
CID 91927727
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
CID 68704975
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbaldehyde;hydrochloride
CID 141054261
1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine
CID 58377284

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde (CID 140726665) is 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde is CC1OB(c2ccc(CCN3CCN(C=O)CC3)nc2)OC1(C)C.
What is the InChIKey of 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde?
The InChIKey is TWPLHUZZYVOLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN3O3/c1-14-17(2,3)24-18(23-14)15-4-5-16(19-12-15)6-7-20-8-10-21(13-22)11-9-20/h4-5,12-14H,6-11H2,1-3H3.
What are the key properties of 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde?
4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde has a molecular weight of 331.22 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 140726665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).