(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one

C21H36N4O2 — CID 152978167

IUPAC(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C/C=C/C(=O)N2CCN(C(C)C)CC2)C(C)C1
InChIInChI=1S/C21H36N4O2/c1-6-20(26)24-14-15-25(19(5)16-24)18(4)8-7-9-21(27)23-12-10-22(11-13-23)17(2)3/h6-7,9,17-19H,1,8,10-16H2,2-5H3/b9-7+
InChIKeyUTVKFDIWTXQPAA-VQHVLOKHSA-N
MW376.55 g/mol
LogP1.59
Rot. Bonds6

About (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one

(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one (PubChem CID 152978167) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one.

Molecular Properties

Compound Name(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one
PubChem CID152978167
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C/C=C/C(=O)N2CCN(C(C)C)CC2)C(C)C1
InChIInChI=1S/C21H36N4O2/c1-6-20(26)24-14-15-25(19(5)16-24)18(4)8-7-9-21(27)23-12-10-22(11-13-23)17(2)3/h6-7,9,17-19H,1,8,10-16H2,2-5H3/b9-7+
InChIKeyUTVKFDIWTXQPAA-VQHVLOKHSA-N
XLogP1.59
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
4-[(Z)-5-(3-carbamoyl-4-prop-2-enoylpiperazin-1-yl)hex-2-enoyl]-1-propan-2-ylpiperazine-2-carboxylic acid
CID 135183424
(E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 153292232
(E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one
CID 174010387
1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156511039
(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;(E)-4-(dimethylamino)-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;(E)-4-(dimethylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[2-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-[3-(hydroxymethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;bis(2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one);1-(2-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 158030872
1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 154591417
1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166662828
(Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 174261079
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one?
The IUPAC name of (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one (CID 152978167) is (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one.
What is the SMILES notation for (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one?
The canonical SMILES for (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one is C=CC(=O)N1CCN(C(C)C/C=C/C(=O)N2CCN(C(C)C)CC2)C(C)C1.
What is the InChIKey of (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one?
The InChIKey is UTVKFDIWTXQPAA-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-6-20(26)24-14-15-25(19(5)16-24)18(4)8-7-9-21(27)23-12-10-22(11-13-23)17(2)3/h6-7,9,17-19H,1,8,10-16H2,2-5H3/b9-7+.
What are the key properties of (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one?
(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one has a molecular weight of 376.55 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one is sourced from PubChem (CID 152978167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).