4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde

C16H27N3O2 — CID 109014811

IUPAC4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCNCCC2=CCCCC2)CC1
InChIInChI=1S/C16H27N3O2/c20-14-18-10-12-19(13-11-18)16(21)7-9-17-8-6-15-4-2-1-3-5-15/h4,14,17H,1-3,5-13H2
InChIKeyJRECQOKQEFYNCI-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.16
Rot. Bonds7

About 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde

4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde (PubChem CID 109014811) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde
PubChem CID109014811
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CCNCCC2=CCCCC2)CC1
InChIInChI=1S/C16H27N3O2/c20-14-18-10-12-19(13-11-18)16(21)7-9-17-8-6-15-4-2-1-3-5-15/h4,14,17H,1-3,5-13H2
InChIKeyJRECQOKQEFYNCI-UHFFFAOYSA-N
XLogP1.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109014810
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-formylpiperazin-1-yl)propanamide
CID 109014633
3-[2-(cyclohexen-1-yl)ethylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109014873
2-[2-(cyclohexen-1-yl)ethylamino]-1-(4-methylpiperidin-1-yl)ethanone
CID 54815369
3-[2-(cyclopenten-1-yl)ethylamino]propanoic acid
CID 106173967
4-[2-(cyclohexen-1-yl)ethylamino]butanoic acid
CID 62324339
N-benzyl-3-[2-(cyclohexen-1-yl)ethylamino]propanamide
CID 109014814
2-[2-(cyclohexen-1-yl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 108993857
3-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 109014834
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918
3-[2-(cyclohexen-1-yl)ethylamino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 109014944
N-[2-(cyclohexen-1-yl)ethyl]-3-(3-phenylpropylamino)propanamide
CID 109014685

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde (CID 109014811) is 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CCNCCC2=CCCCC2)CC1.
What is the InChIKey of 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde?
The InChIKey is JRECQOKQEFYNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c20-14-18-10-12-19(13-11-18)16(21)7-9-17-8-6-15-4-2-1-3-5-15/h4,14,17H,1-3,5-13H2.
What are the key properties of 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde?
4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde has a molecular weight of 293.41 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(cyclohexen-1-yl)ethylamino]propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109014811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).