4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde

C20H22N2O4 — CID 87836920

IUPAC4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde
SMILESCCOc1ccccc1-c1cc(N2CCCCC2)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O4/c1-2-26-20-9-5-4-8-16(20)17-13-18(21-10-6-3-7-11-21)15(14-23)12-19(17)22(24)25/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3
InChIKeyPRDCXUAIEPKBRX-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.46
Rot. Bonds6

About 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde

4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde (PubChem CID 87836920) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde
PubChem CID87836920
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde
SMILESCCOc1ccccc1-c1cc(N2CCCCC2)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O4/c1-2-26-20-9-5-4-8-16(20)17-13-18(21-10-6-3-7-11-21)15(14-23)12-19(17)22(24)25/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3
InChIKeyPRDCXUAIEPKBRX-UHFFFAOYSA-N
XLogP4.46
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde?
The IUPAC name of 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde (CID 87836920) is 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde.
What is the SMILES notation for 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde?
The canonical SMILES for 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde is CCOc1ccccc1-c1cc(N2CCCCC2)c(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde?
The InChIKey is PRDCXUAIEPKBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-26-20-9-5-4-8-16(20)17-13-18(21-10-6-3-7-11-21)15(14-23)12-19(17)22(24)25/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3.
What are the key properties of 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde?
4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde has a molecular weight of 354.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde is sourced from PubChem (CID 87836920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).