4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde

C15H21N3O3 — CID 109017872

IUPAC4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCOc1cccc(NCCC(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C15H21N3O3/c1-21-14-4-2-3-13(11-14)16-6-5-15(20)18-9-7-17(12-19)8-10-18/h2-4,11-12,16H,5-10H2,1H3
InChIKeyOXJSMPZUHGFPAT-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.80
Rot. Bonds6

About 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde

4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017872) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
PubChem CID109017872
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCOc1cccc(NCCC(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C15H21N3O3/c1-21-14-4-2-3-13(11-14)16-6-5-15(20)18-9-7-17(12-19)8-10-18/h2-4,11-12,16H,5-10H2,1H3
InChIKeyOXJSMPZUHGFPAT-UHFFFAOYSA-N
XLogP0.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
CID 109026905
4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017904
4-[3-(3-chloroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017859
4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017916
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
1-(2,3-dihydroindol-1-yl)-3-(3-methoxyanilino)propan-1-one
CID 109034751
4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017865
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
3-(3-methoxyanilino)propanamide
CID 43131962
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde
CID 109017912

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde (CID 109017872) is 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde is COc1cccc(NCCC(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is OXJSMPZUHGFPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-14-4-2-3-13(11-14)16-6-5-15(20)18-9-7-17(12-19)8-10-18/h2-4,11-12,16H,5-10H2,1H3.
What are the key properties of 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde?
4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 291.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).