1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one

C19H27NO2 — CID 111434142

IUPAC1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C=CC(=O)N2CCC(C(C)O)CC2)cc1C
InChIInChI=1S/C19H27NO2/c1-13-11-15(3)18(12-14(13)2)5-6-19(22)20-9-7-17(8-10-20)16(4)21/h5-6,11-12,16-17,21H,7-10H2,1-4H3
InChIKeySOOGHQWIDKPFGJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.24
Rot. Bonds3

About 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one

1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one (PubChem CID 111434142) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
PubChem CID111434142
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)c(C=CC(=O)N2CCC(C(C)O)CC2)cc1C
InChIInChI=1S/C19H27NO2/c1-13-11-15(3)18(12-14(13)2)5-6-19(22)20-9-7-17(8-10-20)16(4)21/h5-6,11-12,16-17,21H,7-10H2,1-4H3
InChIKeySOOGHQWIDKPFGJ-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 111561443
3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 67540558
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 154748322
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 111434188
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 112627196
3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
bis[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 175316755
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one (CID 111434142) is 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one is Cc1cc(C)c(C=CC(=O)N2CCC(C(C)O)CC2)cc1C.
What is the InChIKey of 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one?
The InChIKey is SOOGHQWIDKPFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-13-11-15(3)18(12-14(13)2)5-6-19(22)20-9-7-17(8-10-20)16(4)21/h5-6,11-12,16-17,21H,7-10H2,1-4H3.
What are the key properties of 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one?
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one has a molecular weight of 301.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 111434142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).