ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde

C21H31N3O — CID 142510406

IUPACethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde
SMILESCC.CC1(CCCn2cncc2-c2ccccc2)CCN(C=O)CC1
InChIInChI=1S/C19H25N3O.C2H6/c1-19(9-12-21(16-23)13-10-19)8-5-11-22-15-20-14-18(22)17-6-3-2-4-7-17;1-2/h2-4,6-7,14-16H,5,8-13H2,1H3;1-2H3
InChIKeySWRHIUOIAOYNDK-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.61
Rot. Bonds6

About ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde

ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde (PubChem CID 142510406) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde
PubChem CID142510406
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Nameethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde
SMILESCC.CC1(CCCn2cncc2-c2ccccc2)CCN(C=O)CC1
InChIInChI=1S/C19H25N3O.C2H6/c1-19(9-12-21(16-23)13-10-19)8-5-11-22-15-20-14-18(22)17-6-3-2-4-7-17;1-2/h2-4,6-7,14-16H,5,8-13H2,1H3;1-2H3
InChIKeySWRHIUOIAOYNDK-UHFFFAOYSA-N
XLogP4.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde?
The IUPAC name of ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde (CID 142510406) is ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde.
What is the SMILES notation for ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde?
The canonical SMILES for ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde is CC.CC1(CCCn2cncc2-c2ccccc2)CCN(C=O)CC1.
What is the InChIKey of ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde?
The InChIKey is SWRHIUOIAOYNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.C2H6/c1-19(9-12-21(16-23)13-10-19)8-5-11-22-15-20-14-18(22)17-6-3-2-4-7-17;1-2/h2-4,6-7,14-16H,5,8-13H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde?
ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde has a molecular weight of 341.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-4-[3-(5-phenylimidazol-1-yl)propyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 142510406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).