2-phenyl-4,4-di(piperidin-1-yl)but-2-enal

C20H28N2O — CID 174886049

IUPAC2-phenyl-4,4-di(piperidin-1-yl)but-2-enal
SMILESO=CC(=CC(N1CCCCC1)N1CCCCC1)c1ccccc1
InChIInChI=1S/C20H28N2O/c23-17-19(18-10-4-1-5-11-18)16-20(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-17,20H,2-3,6-9,12-15H2
InChIKeyDDHJVKYMPOZWQL-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.57
Rot. Bonds5

About 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal

2-phenyl-4,4-di(piperidin-1-yl)but-2-enal (PubChem CID 174886049) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal.

Molecular Properties

Compound Name2-phenyl-4,4-di(piperidin-1-yl)but-2-enal
PubChem CID174886049
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name2-phenyl-4,4-di(piperidin-1-yl)but-2-enal
SMILESO=CC(=CC(N1CCCCC1)N1CCCCC1)c1ccccc1
InChIInChI=1S/C20H28N2O/c23-17-19(18-10-4-1-5-11-18)16-20(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-17,20H,2-3,6-9,12-15H2
InChIKeyDDHJVKYMPOZWQL-UHFFFAOYSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-phenyl-3-(3-piperidin-1-yl-1,4-dihydronaphthalen-2-yl)prop-2-enal
CID 134868209
(E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal
CID 125493234
1-[(Z)-4-phenylpent-3-en-2-yl]pyrrolidine
CID 66742396
3-chloro-2-phenylprop-2-enal
CID 85438099
(2E,4Z)-4-fluoro-1-phenyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 15866325
(2R,7R)-1,8-diphenyl-2,7-di(piperidin-1-yl)octane-1,8-dione
CID 31275145
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
(E)-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 10584747
(Z)-1,3-diphenyl-3-piperidin-1-ylprop-2-en-1-one
CID 6377486
3-methyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
CID 69248199
(E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one
CID 11324202
1-(1-phenylprop-2-enyl)piperidine
CID 10932509

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal?
The IUPAC name of 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal (CID 174886049) is 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal.
What is the SMILES notation for 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal?
The canonical SMILES for 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal is O=CC(=CC(N1CCCCC1)N1CCCCC1)c1ccccc1.
What is the InChIKey of 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal?
The InChIKey is DDHJVKYMPOZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c23-17-19(18-10-4-1-5-11-18)16-20(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-17,20H,2-3,6-9,12-15H2.
What are the key properties of 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal?
2-phenyl-4,4-di(piperidin-1-yl)but-2-enal has a molecular weight of 312.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,4-di(piperidin-1-yl)but-2-enal is sourced from PubChem (CID 174886049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).