propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine

C29H45N3O — CID 163401657

IUPACpropanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine
SMILESCCC=O.CCCC1CC(c2ccc(CN3CCC(Cn4cc(C(C)C)cn4)CC3)cc2)C1
InChIInChI=1S/C26H39N3.C3H6O/c1-4-5-23-14-25(15-23)24-8-6-21(7-9-24)17-28-12-10-22(11-13-28)18-29-19-26(16-27-29)20(2)3;1-2-3-4/h6-9,16,19-20,22-23,25H,4-5,10-15,17-18H2,1-3H3;3H,2H2,1H3
InChIKeyLMEFUCGPZJIBLA-UHFFFAOYSA-N
MW451.70 g/mol
LogP6.81
Rot. Bonds9

About propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine

propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine (PubChem CID 163401657) has the molecular formula C29H45N3O and a molecular weight of 451.70 g/mol. Its IUPAC name is propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Namepropanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine
PubChem CID163401657
Molecular FormulaC29H45N3O
Molecular Weight451.70 g/mol
Exact Mass451.36
IUPAC Namepropanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine
SMILESCCC=O.CCCC1CC(c2ccc(CN3CCC(Cn4cc(C(C)C)cn4)CC3)cc2)C1
InChIInChI=1S/C26H39N3.C3H6O/c1-4-5-23-14-25(15-23)24-8-6-21(7-9-24)17-28-12-10-22(11-13-28)18-29-19-26(16-27-29)20(2)3;1-2-3-4/h6-9,16,19-20,22-23,25H,4-5,10-15,17-18H2,1-3H3;3H,2H2,1H3
InChIKeyLMEFUCGPZJIBLA-UHFFFAOYSA-N
XLogP6.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine?
The IUPAC name of propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine (CID 163401657) is propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine.
What is the SMILES notation for propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine?
The canonical SMILES for propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine is CCC=O.CCCC1CC(c2ccc(CN3CCC(Cn4cc(C(C)C)cn4)CC3)cc2)C1.
What is the InChIKey of propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine?
The InChIKey is LMEFUCGPZJIBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3.C3H6O/c1-4-5-23-14-25(15-23)24-8-6-21(7-9-24)17-28-12-10-22(11-13-28)18-29-19-26(16-27-29)20(2)3;1-2-3-4/h6-9,16,19-20,22-23,25H,4-5,10-15,17-18H2,1-3H3;3H,2H2,1H3.
What are the key properties of propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine?
propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine has a molecular weight of 451.70 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanal;4-[(4-propan-2-ylpyrazol-1-yl)methyl]-1-[[4-(3-propylcyclobutyl)phenyl]methyl]piperidine is sourced from PubChem (CID 163401657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).