5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde

C18H25NO4 — CID 118480196

IUPAC5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde
SMILESCC(C)(C)NCC(=O)c1ccc(OC2CCCCO2)c(C=O)c1
InChIInChI=1S/C18H25NO4/c1-18(2,3)19-11-15(21)13-7-8-16(14(10-13)12-20)23-17-6-4-5-9-22-17/h7-8,10,12,17,19H,4-6,9,11H2,1-3H3
InChIKeyQOHQLNLPBIWFPN-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.98
Rot. Bonds6

About 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde

5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde (PubChem CID 118480196) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde
PubChem CID118480196
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde
SMILESCC(C)(C)NCC(=O)c1ccc(OC2CCCCO2)c(C=O)c1
InChIInChI=1S/C18H25NO4/c1-18(2,3)19-11-15(21)13-7-8-16(14(10-13)12-20)23-17-6-4-5-9-22-17/h7-8,10,12,17,19H,4-6,9,11H2,1-3H3
InChIKeyQOHQLNLPBIWFPN-UHFFFAOYSA-N
XLogP2.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde?
The IUPAC name of 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde (CID 118480196) is 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde.
What is the SMILES notation for 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde?
The canonical SMILES for 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde is CC(C)(C)NCC(=O)c1ccc(OC2CCCCO2)c(C=O)c1.
What is the InChIKey of 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde?
The InChIKey is QOHQLNLPBIWFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)19-11-15(21)13-7-8-16(14(10-13)12-20)23-17-6-4-5-9-22-17/h7-8,10,12,17,19H,4-6,9,11H2,1-3H3.
What are the key properties of 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde?
5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde has a molecular weight of 319.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde is sourced from PubChem (CID 118480196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).