(Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one

C22H32N2O3 — CID 89134564

IUPAC(Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one
SMILESCOc1c(/C=C\C(=O)N2CCN(C3CCCCC3)CC2)cccc1C(C)O
InChIInChI=1S/C22H32N2O3/c1-17(25)20-10-6-7-18(22(20)27-2)11-12-21(26)24-15-13-23(14-16-24)19-8-4-3-5-9-19/h6-7,10-12,17,19,25H,3-5,8-9,13-16H2,1-2H3/b12-11-
InChIKeyPOIIHWPZBZGVSN-QXMHVHEDSA-N
MW372.51 g/mol
LogP3.24
Rot. Bonds5

About (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one

(Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one (PubChem CID 89134564) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one
PubChem CID89134564
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one
SMILESCOc1c(/C=C\C(=O)N2CCN(C3CCCCC3)CC2)cccc1C(C)O
InChIInChI=1S/C22H32N2O3/c1-17(25)20-10-6-7-18(22(20)27-2)11-12-21(26)24-15-13-23(14-16-24)19-8-4-3-5-9-19/h6-7,10-12,17,19,25H,3-5,8-9,13-16H2,1-2H3/b12-11-
InChIKeyPOIIHWPZBZGVSN-QXMHVHEDSA-N
XLogP3.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one (CID 89134564) is (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one is COc1c(/C=C\C(=O)N2CCN(C3CCCCC3)CC2)cccc1C(C)O.
What is the InChIKey of (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one?
The InChIKey is POIIHWPZBZGVSN-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-17(25)20-10-6-7-18(22(20)27-2)11-12-21(26)24-15-13-23(14-16-24)19-8-4-3-5-9-19/h6-7,10-12,17,19,25H,3-5,8-9,13-16H2,1-2H3/b12-11-.
What are the key properties of (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one?
(Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one has a molecular weight of 372.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 89134564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).