ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one

C23H38N2O2 — CID 143059130

IUPACethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one
SMILESC=C(CC)CCC(=O)N1CCN(c2ccc(C(=C)C)cc2)CC1.CC.CO
InChIInChI=1S/C20H28N2O.C2H6.CH4O/c1-5-17(4)6-11-20(23)22-14-12-21(13-15-22)19-9-7-18(8-10-19)16(2)3;2*1-2/h7-10H,2,4-6,11-15H2,1,3H3;1-2H3;2H,1H3
InChIKeyBAFLLYVQQXKWJK-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.75
Rot. Bonds6

About ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one

ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one (PubChem CID 143059130) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Nameethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one
PubChem CID143059130
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Nameethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one
SMILESC=C(CC)CCC(=O)N1CCN(c2ccc(C(=C)C)cc2)CC1.CC.CO
InChIInChI=1S/C20H28N2O.C2H6.CH4O/c1-5-17(4)6-11-20(23)22-14-12-21(13-15-22)19-9-7-18(8-10-19)16(2)3;2*1-2/h7-10H,2,4-6,11-15H2,1,3H3;1-2H3;2H,1H3
InChIKeyBAFLLYVQQXKWJK-UHFFFAOYSA-N
XLogP4.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
5-methyl-1-[4-(4-propanoylphenyl)piperazin-1-yl]hexan-1-one
CID 172566025
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
5-methyl-1-[4-[4-(2-methylpropanoyl)phenyl]piperazin-1-yl]heptan-1-one
CID 166101181
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 113385212
[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate
CID 58462417
1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one
CID 91674743

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one (CID 143059130) is ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one is C=C(CC)CCC(=O)N1CCN(c2ccc(C(=C)C)cc2)CC1.CC.CO.
What is the InChIKey of ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one?
The InChIKey is BAFLLYVQQXKWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O.C2H6.CH4O/c1-5-17(4)6-11-20(23)22-14-12-21(13-15-22)19-9-7-18(8-10-19)16(2)3;2*1-2/h7-10H,2,4-6,11-15H2,1,3H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one?
ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one has a molecular weight of 374.57 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 143059130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).