2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid)

C30H36N2O9 — CID 6446164

IUPAC2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid)
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OC(CN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H28N2O.2C4H4O4/c25-22(21-10-9-19-7-4-8-20(19)15-21)17-24-13-11-23(12-14-24)16-18-5-2-1-3-6-18;2*5-3(6)1-2-4(7)8/h1-3,5-6,9-10,15,22,25H,4,7-8,11-14,16-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyHRSGTMJHMVJSML-SPIKMXEPSA-N
MW568.62 g/mol
LogP2.45
Rot. Bonds9

About 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid)

2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid) (PubChem CID 6446164) has the molecular formula C30H36N2O9 and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid).

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid)
PubChem CID6446164
Molecular FormulaC30H36N2O9
Molecular Weight568.62 g/mol
Exact Mass568.24
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid)
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OC(CN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H28N2O.2C4H4O4/c25-22(21-10-9-19-7-4-8-20(19)15-21)17-24-13-11-23(12-14-24)16-18-5-2-1-3-6-18;2*5-3(6)1-2-4(7)8/h1-3,5-6,9-10,15,22,25H,4,7-8,11-14,16-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyHRSGTMJHMVJSML-SPIKMXEPSA-N
XLogP2.45
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 82118360
(1S)-2-(4-benzylpiperazin-1-yl)-1-phenylethanol;dihydrochloride
CID 69054522
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;dihydrochloride
CID 2919190
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]-4-(2-methylphenyl)piperidin-4-ol
CID 16673267
1-(2,3-dihydro-1H-inden-5-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanol
CID 82216666
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
1-phenyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
CID 111462476
1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
CID 20840171
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507
2-(1-benzylpiperidin-4-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 112539179
2-(3-chlorophenyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol
CID 62503763

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid)?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid) (CID 6446164) is 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid).
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid)?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid) is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OC(CN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid)?
The InChIKey is HRSGTMJHMVJSML-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H28N2O.2C4H4O4/c25-22(21-10-9-19-7-4-8-20(19)15-21)17-24-13-11-23(12-14-24)16-18-5-2-1-3-6-18;2*5-3(6)1-2-4(7)8/h1-3,5-6,9-10,15,22,25H,4,7-8,11-14,16-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid)?
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid) has a molecular weight of 568.62 g/mol, XLogP of 2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol;bis((Z)-but-2-enedioic acid) is sourced from PubChem (CID 6446164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).