acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane

C27H51N3O — CID 163401356

IUPACacetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane
SMILESCC.CC(C)c1cnn(CC2CCN(CCCCCC3CCCCC3)CC2)c1.CC=O
InChIInChI=1S/C23H41N3.C2H4O.C2H6/c1-20(2)23-17-24-26(19-23)18-22-12-15-25(16-13-22)14-8-4-7-11-21-9-5-3-6-10-21;1-2-3;1-2/h17,19-22H,3-16,18H2,1-2H3;2H,1H3;1-2H3
InChIKeyFGBNPGSNDQSJLS-UHFFFAOYSA-N
MW433.73 g/mol
LogP7.09
Rot. Bonds9

About acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane

acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane (PubChem CID 163401356) has the molecular formula C27H51N3O and a molecular weight of 433.73 g/mol. Its IUPAC name is acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane.

Molecular Properties

Compound Nameacetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane
PubChem CID163401356
Molecular FormulaC27H51N3O
Molecular Weight433.73 g/mol
Exact Mass433.40
IUPAC Nameacetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane
SMILESCC.CC(C)c1cnn(CC2CCN(CCCCCC3CCCCC3)CC2)c1.CC=O
InChIInChI=1S/C23H41N3.C2H4O.C2H6/c1-20(2)23-17-24-26(19-23)18-22-12-15-25(16-13-22)14-8-4-7-11-21-9-5-3-6-10-21;1-2-3;1-2/h17,19-22H,3-16,18H2,1-2H3;2H,1H3;1-2H3
InChIKeyFGBNPGSNDQSJLS-UHFFFAOYSA-N
XLogP7.09
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.73
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane?
The IUPAC name of acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane (CID 163401356) is acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane.
What is the SMILES notation for acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane?
The canonical SMILES for acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane is CC.CC(C)c1cnn(CC2CCN(CCCCCC3CCCCC3)CC2)c1.CC=O.
What is the InChIKey of acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane?
The InChIKey is FGBNPGSNDQSJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3.C2H4O.C2H6/c1-20(2)23-17-24-26(19-23)18-22-12-15-25(16-13-22)14-8-4-7-11-21-9-5-3-6-10-21;1-2-3;1-2/h17,19-22H,3-16,18H2,1-2H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane?
acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane has a molecular weight of 433.73 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-(5-cyclohexylpentyl)-4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidine;ethane is sourced from PubChem (CID 163401356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).