1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one

C25H31NO2 — CID 57158875

IUPAC1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)CC=Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H31NO2/c1-26(2)18-20-11-13-21(14-12-20)22-15-16-25(28)23(17-22)24(27)10-6-9-19-7-4-3-5-8-19/h3-9,11-14,22-23,25,28H,10,15-18H2,1-2H3
InChIKeyWYNHJRZRTZYXPQ-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.67
Rot. Bonds7

About 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one

1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one (PubChem CID 57158875) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one.

Molecular Properties

Compound Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one
PubChem CID57158875
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)CC=Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H31NO2/c1-26(2)18-20-11-13-21(14-12-20)22-15-16-25(28)23(17-22)24(27)10-6-9-19-7-4-3-5-8-19/h3-9,11-14,22-23,25,28H,10,15-18H2,1-2H3
InChIKeyWYNHJRZRTZYXPQ-UHFFFAOYSA-N
XLogP4.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)propanoate
CID 21843704
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
CID 57100637
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 57209308
5,5-Bis(4-fluorophenyl)-3-(hydroxymethyl)-5-piperidin-1-ylpentan-2-one
CID 67739822
(2S,5R)-2-(dibenzylamino)-5-hydroxy-6-methyl-1-phenylheptan-3-one
CID 14945379
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one
CID 101151796
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylheptan-3-one
CID 101151797
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one
CID 101151798
(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylhept-6-en-3-one
CID 101151799
(2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methyl-1-phenylheptan-3-one
CID 134905083
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-cyclohexylacetate
CID 12971690
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-phenylpropanoate
CID 15284553

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one?
The IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one (CID 57158875) is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one.
What is the SMILES notation for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one?
The canonical SMILES for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one is CN(C)Cc1ccc(C2CCC(O)C(C(=O)CC=Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one?
The InChIKey is WYNHJRZRTZYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-26(2)18-20-11-13-21(14-12-20)22-15-16-25(28)23(17-22)24(27)10-6-9-19-7-4-3-5-8-19/h3-9,11-14,22-23,25,28H,10,15-18H2,1-2H3.
What are the key properties of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one?
1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one has a molecular weight of 377.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-4-phenylbut-3-en-1-one is sourced from PubChem (CID 57158875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).