1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone

C21H29NO2 — CID 56975416

IUPAC1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESC=CCN(CC=C)Cc1ccc(C2CCC(O)C(C(C)=O)C2)cc1
InChIInChI=1S/C21H29NO2/c1-4-12-22(13-5-2)15-17-6-8-18(9-7-17)19-10-11-21(24)20(14-19)16(3)23/h4-9,19-21,24H,1-2,10-15H2,3H3
InChIKeyDJYRVFKPNGDSCG-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.69
Rot. Bonds8

About 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone

1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone (PubChem CID 56975416) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
PubChem CID56975416
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
SMILESC=CCN(CC=C)Cc1ccc(C2CCC(O)C(C(C)=O)C2)cc1
InChIInChI=1S/C21H29NO2/c1-4-12-22(13-5-2)15-17-6-8-18(9-7-17)19-10-11-21(24)20(14-19)16(3)23/h4-9,19-21,24H,1-2,10-15H2,3H3
InChIKeyDJYRVFKPNGDSCG-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
5,5-Bis(4-fluorophenyl)-3-(hydroxymethyl)-5-piperidin-1-ylpentan-2-one
CID 67739822
5-(4-Fluorophenyl)-3-(1-hydroxyethyl)-5-piperidin-1-ylpentan-2-one
CID 67739998
(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,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one
CID 134904473
(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5-dimethyloctan-4-one
CID 134904502
(3S,5S,6S)-3-(dibenzylamino)-6-hydroxy-2,5,7-trimethyloctan-4-one
CID 134904553
(2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methyl-1-phenylheptan-3-one
CID 134905083

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The IUPAC name of 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone (CID 56975416) is 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone is C=CCN(CC=C)Cc1ccc(C2CCC(O)C(C(C)=O)C2)cc1.
What is the InChIKey of 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
The InChIKey is DJYRVFKPNGDSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-12-22(13-5-2)15-17-6-8-18(9-7-17)19-10-11-21(24)20(14-19)16(3)23/h4-9,19-21,24H,1-2,10-15H2,3H3.
What are the key properties of 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone?
1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone has a molecular weight of 327.47 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 56975416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).