1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one

C25H31NO3 — CID 72692966

IUPAC1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one
SMILESCC(C)CCOc1ccc(C=CC(=O)c2ccc(N3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C25H31NO3/c1-19(2)15-18-29-24-10-3-20(4-11-24)5-12-25(28)21-6-8-22(9-7-21)26-16-13-23(27)14-17-26/h3-12,19,23,27H,13-18H2,1-2H3
InChIKeyUCZYDXHPQOOKKV-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.97
Rot. Bonds8

About 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one (PubChem CID 72692966) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one
PubChem CID72692966
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one
SMILESCC(C)CCOc1ccc(C=CC(=O)c2ccc(N3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C25H31NO3/c1-19(2)15-18-29-24-10-3-20(4-11-24)5-12-25(28)21-6-8-22(9-7-21)26-16-13-23(27)14-17-26/h3-12,19,23,27H,13-18H2,1-2H3
InChIKeyUCZYDXHPQOOKKV-UHFFFAOYSA-N
XLogP4.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 72688372
3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 72688449
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-N-(1-phenylpiperidin-4-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 75405131
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 5466905
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 72688424
methyl 4-[[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 3978163
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 123195161
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 90383481

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one (CID 72692966) is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one is CC(C)CCOc1ccc(C=CC(=O)c2ccc(N3CCC(O)CC3)cc2)cc1.
What is the InChIKey of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one?
The InChIKey is UCZYDXHPQOOKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-19(2)15-18-29-24-10-3-20(4-11-24)5-12-25(28)21-6-8-22(9-7-21)26-16-13-23(27)14-17-26/h3-12,19,23,27H,13-18H2,1-2H3.
What are the key properties of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one?
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one has a molecular weight of 393.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 72692966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).