(E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one

C22H31N3O2 — CID 47022991

IUPAC(E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)cc1
InChIInChI=1S/C22H31N3O2/c1-18-6-8-20(9-7-18)10-11-21(26)24-15-13-23(14-16-24)17-22(27)25-12-4-3-5-19(25)2/h6-11,19H,3-5,12-17H2,1-2H3/b11-10+
InChIKeyUKBROJKLLAYXHF-ZHACJKMWSA-N
MW369.51 g/mol
LogP2.55
Rot. Bonds4

About (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 47022991) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID47022991
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)cc1
InChIInChI=1S/C22H31N3O2/c1-18-6-8-20(9-7-18)10-11-21(26)24-15-13-23(14-16-24)17-22(27)25-12-4-3-5-19(25)2/h6-11,19H,3-5,12-17H2,1-2H3/b11-10+
InChIKeyUKBROJKLLAYXHF-ZHACJKMWSA-N
XLogP2.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dichlorophenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 55564539
(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 124838922
3-(3-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 55564382
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
CID 78863171
N-(2,6-dimethylphenyl)-2-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 51632067
2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 124881787
2-[4-(2-chloroprop-2-enyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 134001219
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one (CID 47022991) is (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UKBROJKLLAYXHF-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-18-6-8-20(9-7-18)10-11-21(26)24-15-13-23(14-16-24)17-22(27)25-12-4-3-5-19(25)2/h6-11,19H,3-5,12-17H2,1-2H3/b11-10+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 369.51 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 47022991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).