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

C21H31NO2 — CID 57023963

IUPAC1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one
SMILESCCCC=CC(=O)C1CC(c2ccc(CN(C)C)cc2)CCC1O
InChIInChI=1S/C21H31NO2/c1-4-5-6-7-20(23)19-14-18(12-13-21(19)24)17-10-8-16(9-11-17)15-22(2)3/h6-11,18-19,21,24H,4-5,12-15H2,1-3H3
InChIKeyNDDLVCPEEMFNAT-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.92
Rot. Bonds7

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

1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one (PubChem CID 57023963) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one.

Molecular Properties

Compound Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one
PubChem CID57023963
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one
SMILESCCCC=CC(=O)C1CC(c2ccc(CN(C)C)cc2)CCC1O
InChIInChI=1S/C21H31NO2/c1-4-5-6-7-20(23)19-14-18(12-13-21(19)24)17-10-8-16(9-11-17)15-22(2)3/h6-11,18-19,21,24H,4-5,12-15H2,1-3H3
InChIKeyNDDLVCPEEMFNAT-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(N-Benzyl-3-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-4-yl)(mesityl)methanone
CID 134821090
9-Hydroxy-1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]nonan-1-one
CID 19742063
1-[4-[4-[(Dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride
CID 19742131
Benzene;1-[4-[4-[(dimethylamino)methyl]phenyl]-1-hydroxycyclohexyl]ethanone
CID 21843719
3-(1-Hydroxyethyl)-5-phenyl-5-piperidin-1-ylpentan-2-one
CID 22413639
1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 56975416
3-(4-Chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
CID 56988654
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]butan-1-one
CID 57005149
1-[5-[4-[(Dipropylamino)methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 57014885
[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-naphthalen-2-ylmethanone
CID 57021511

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one?
The IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one (CID 57023963) is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one.
What is the SMILES notation for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one?
The canonical SMILES for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one is CCCC=CC(=O)C1CC(c2ccc(CN(C)C)cc2)CCC1O.
What is the InChIKey of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one?
The InChIKey is NDDLVCPEEMFNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-4-5-6-7-20(23)19-14-18(12-13-21(19)24)17-10-8-16(9-11-17)15-22(2)3/h6-11,18-19,21,24H,4-5,12-15H2,1-3H3.
What are the key properties of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one?
1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]hex-2-en-1-one has a molecular weight of 329.48 g/mol, XLogP of 3.92, 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]hex-2-en-1-one is sourced from PubChem (CID 57023963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).