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

C27H33N3O5 — CID 20840205

IUPAC(Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile
SMILESCOc1ccc(C(CCc2ccccc2)N2CCN(CCC#N)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29N3O.C4H4O4/c1-27-22-11-9-21(10-12-22)23(13-8-20-6-3-2-4-7-20)26-18-16-25(17-19-26)15-5-14-24;5-3(6)1-2-4(7)8/h2-4,6-7,9-12,23H,5,8,13,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBRBOAGMOAIJMQN-BTJKTKAUSA-N
MW479.58 g/mol
LogP3.61
Rot. Bonds10

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

(Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile (PubChem CID 20840205) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile
PubChem CID20840205
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile
SMILESCOc1ccc(C(CCc2ccccc2)N2CCN(CCC#N)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29N3O.C4H4O4/c1-27-22-11-9-21(10-12-22)23(13-8-20-6-3-2-4-7-20)26-18-16-25(17-19-26)15-5-14-24;5-3(6)1-2-4(7)8/h2-4,6-7,9-12,23H,5,8,13,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBRBOAGMOAIJMQN-BTJKTKAUSA-N
XLogP3.61
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine
CID 20840186
1-butyl-4-(1,3-diphenylpropyl)piperazine
CID 67570000
(2S)-N-(4-methoxyphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]propanamide
CID 30738398
tris(but-2-enedioic acid);3-[4-[3-(dimethylamino)-1-phenylpropyl]piperazin-1-yl]propan-1-ol
CID 3067390
1-[1-(4-methoxyphenyl)-2-phenylethyl]pyrrolidine
CID 101409454
N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140
1-[2-(4-methoxyphenyl)ethyl]-4-propan-2-ylpiperazine
CID 175628874
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
1-(1,2-diphenylethyl)-4-[(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 90668406
N-[2-(4-ethylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 112505249
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823
2-(4-benzylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43061248

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile?
The IUPAC name of (Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile (CID 20840205) is (Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile is COc1ccc(C(CCc2ccccc2)N2CCN(CCC#N)CC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile?
The InChIKey is BRBOAGMOAIJMQN-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H29N3O.C4H4O4/c1-27-22-11-9-21(10-12-22)23(13-8-20-6-3-2-4-7-20)26-18-16-25(17-19-26)15-5-14-24;5-3(6)1-2-4(7)8/h2-4,6-7,9-12,23H,5,8,13,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile?
(Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile has a molecular weight of 479.58 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 20840205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).