(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine

C25H32N2O5 — CID 20840186

IUPAC(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine
SMILESCOc1ccc(C(CCc2ccccc2)N2CCN(C)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H28N2O.C4H4O4/c1-22-14-16-23(17-15-22)21(13-8-18-6-4-3-5-7-18)19-9-11-20(24-2)12-10-19;5-3(6)1-2-4(7)8/h3-7,9-12,21H,8,13-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRLPDIGSRZPVBQD-BTJKTKAUSA-N
MW440.54 g/mol
LogP3.33
Rot. Bonds8

About (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine

(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine (PubChem CID 20840186) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine
PubChem CID20840186
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine
SMILESCOc1ccc(C(CCc2ccccc2)N2CCN(C)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H28N2O.C4H4O4/c1-22-14-16-23(17-15-22)21(13-8-18-6-4-3-5-7-18)19-9-11-20(24-2)12-10-19;5-3(6)1-2-4(7)8/h3-7,9-12,21H,8,13-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRLPDIGSRZPVBQD-BTJKTKAUSA-N
XLogP3.33
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile
CID 20840205
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2-phenoxyacetamide
CID 30630276
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 16803372
N-[(3-methoxyphenyl)methyl]-N'-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 43990668
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 8670105
N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578232
anisole;N-[2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]ethyl]benzamide
CID 142932601
1-[1-(4-methoxyphenyl)-2-phenylethyl]pyrrolidine
CID 101409454
N-(2-hydroxyethyl)-N'-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 43990661
N'-(4-methoxyphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670123
N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670127
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984976

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine (CID 20840186) is (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine is COc1ccc(C(CCc2ccccc2)N2CCN(C)CC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine?
The InChIKey is RLPDIGSRZPVBQD-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H28N2O.C4H4O4/c1-22-14-16-23(17-15-22)21(13-8-18-6-4-3-5-7-18)19-9-11-20(24-2)12-10-19;5-3(6)1-2-4(7)8/h3-7,9-12,21H,8,13-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine?
(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine has a molecular weight of 440.54 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine is sourced from PubChem (CID 20840186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).