4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde

C17H25N3O5 — CID 109017916

IUPAC4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCOc1cc(NCCC(=O)N2CCN(C=O)CC2)cc(OC)c1OC
InChIInChI=1S/C17H25N3O5/c1-23-14-10-13(11-15(24-2)17(14)25-3)18-5-4-16(22)20-8-6-19(12-21)7-9-20/h10-12,18H,4-9H2,1-3H3
InChIKeyOSRKCFOBIUJPCX-UHFFFAOYSA-N
MW351.40 g/mol
LogP0.81
Rot. Bonds8

About 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde

4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017916) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
PubChem CID109017916
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCOc1cc(NCCC(=O)N2CCN(C=O)CC2)cc(OC)c1OC
InChIInChI=1S/C17H25N3O5/c1-23-14-10-13(11-15(24-2)17(14)25-3)18-5-4-16(22)20-8-6-19(12-21)7-9-20/h10-12,18H,4-9H2,1-3H3
InChIKeyOSRKCFOBIUJPCX-UHFFFAOYSA-N
XLogP0.81
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996033
4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017872
4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017904
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013354
4-[3-(3-chloroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017859
4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017865
1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 108993787
N-butyl-3-(3,4,5-trimethoxyanilino)propanamide
CID 109012336
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde (CID 109017916) is 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde is COc1cc(NCCC(=O)N2CCN(C=O)CC2)cc(OC)c1OC.
What is the InChIKey of 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is OSRKCFOBIUJPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-23-14-10-13(11-15(24-2)17(14)25-3)18-5-4-16(22)20-8-6-19(12-21)7-9-20/h10-12,18H,4-9H2,1-3H3.
What are the key properties of 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde?
4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 351.40 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).