1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene

C22H26BrNO — CID 143832781

IUPAC1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene
SMILESC=CC.CC(c1ccc(Br)cc1)N1CCC(c2ccccc2)CC1=O
InChIInChI=1S/C19H20BrNO.C3H6/c1-14(15-7-9-18(20)10-8-15)21-12-11-17(13-19(21)22)16-5-3-2-4-6-16;1-3-2/h2-10,14,17H,11-13H2,1H3;3H,1H2,2H3
InChIKeyVCDZOARZTYGCIF-UHFFFAOYSA-N
MW400.36 g/mol
LogP6.11
Rot. Bonds3

About 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene

1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene (PubChem CID 143832781) has the molecular formula C22H26BrNO and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene
PubChem CID143832781
Molecular FormulaC22H26BrNO
Molecular Weight400.36 g/mol
Exact Mass399.12
IUPAC Name1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene
SMILESC=CC.CC(c1ccc(Br)cc1)N1CCC(c2ccccc2)CC1=O
InChIInChI=1S/C19H20BrNO.C3H6/c1-14(15-7-9-18(20)10-8-15)21-12-11-17(13-19(21)22)16-5-3-2-4-6-16;1-3-2/h2-10,14,17H,11-13H2,1H3;3H,1H2,2H3
InChIKeyVCDZOARZTYGCIF-UHFFFAOYSA-N
XLogP6.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707754
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
1-(1-aminoethyl)-4-phenylpyrrolidin-2-one
CID 143666177
1-[(1S)-1-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710964
benzene;3-[1-(4-bromophenyl)ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 143755290
(1R)-1-(4-bromophenyl)-2-(4-phenylpiperidin-1-yl)ethanol
CID 15048614
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
3-[1-(4-bromophenyl)ethyl]-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 143865775
(4S)-1-[bis(trimethylsilyl)methyl]-4-phenylpyrrolidin-2-one
CID 101372634
3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene
CID 143887004
4-ethenyl-1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168683642

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene (CID 143832781) is 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene is C=CC.CC(c1ccc(Br)cc1)N1CCC(c2ccccc2)CC1=O.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene?
The InChIKey is VCDZOARZTYGCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO.C3H6/c1-14(15-7-9-18(20)10-8-15)21-12-11-17(13-19(21)22)16-5-3-2-4-6-16;1-3-2/h2-10,14,17H,11-13H2,1H3;3H,1H2,2H3.
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene?
1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene has a molecular weight of 400.36 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-4-phenylpiperidin-2-one;prop-1-ene is sourced from PubChem (CID 143832781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).