1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one

C18H26N2O3 — CID 111105265

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1cccc(C=CC(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C18H26N2O3/c1-15(2)23-17-5-3-4-16(14-17)6-7-18(22)20-10-8-19(9-11-20)12-13-21/h3-7,14-15,21H,8-13H2,1-2H3
InChIKeyKAYKPWBDNFVHFJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.62
Rot. Bonds6

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one

1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 111105265) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID111105265
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1cccc(C=CC(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C18H26N2O3/c1-15(2)23-17-5-3-4-16(14-17)6-7-18(22)20-10-8-19(9-11-20)12-13-21/h3-7,14-15,21H,8-13H2,1-2H3
InChIKeyKAYKPWBDNFVHFJ-UHFFFAOYSA-N
XLogP1.62
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 76990237
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 111429731
(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226660
(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
1-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54096458
(E)-1-(4-ethylpiperazin-1-yl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 75362636

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one (CID 111105265) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one is CC(C)Oc1cccc(C=CC(=O)N2CCN(CCO)CC2)c1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is KAYKPWBDNFVHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-15(2)23-17-5-3-4-16(14-17)6-7-18(22)20-10-8-19(9-11-20)12-13-21/h3-7,14-15,21H,8-13H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 318.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 111105265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).