bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine

C20H22N2O8-4 — CID 20840318

IUPACbis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCNCC2)cc1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C12H18N2.2C4H4O4/c1-11-2-4-12(5-3-11)10-14-8-6-13-7-9-14;2*5-3(6)1-2-4(7)8/h2-5,13H,6-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-
InChIKeyNUUCALHLARACKO-SPIKMXEPSA-J
MW418.40 g/mol
LogP-4.51
Rot. Bonds6

About bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine

bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine (PubChem CID 20840318) has the molecular formula C20H22N2O8-4 and a molecular weight of 418.40 g/mol. Its IUPAC name is bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
PubChem CID20840318
Molecular FormulaC20H22N2O8-4
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Namebis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCNCC2)cc1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C12H18N2.2C4H4O4/c1-11-2-4-12(5-3-11)10-14-8-6-13-7-9-14;2*5-3(6)1-2-4(7)8/h2-5,13H,6-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-
InChIKeyNUUCALHLARACKO-SPIKMXEPSA-J
XLogP-4.51
TPSA175.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 5-4.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]imidazolidine
CID 118553690
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
3-[4-(piperazin-1-ylmethyl)phenyl]propanal
CID 117336777
dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)
CID 57372956
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
CID 53409912
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol
CID 157150802
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine?
The IUPAC name of bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine (CID 20840318) is bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine.
What is the SMILES notation for bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine?
The canonical SMILES for bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine is Cc1ccc(CN2CCNCC2)cc1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine?
The InChIKey is NUUCALHLARACKO-SPIKMXEPSA-J. The full InChI is InChI=1S/C12H18N2.2C4H4O4/c1-11-2-4-12(5-3-11)10-14-8-6-13-7-9-14;2*5-3(6)1-2-4(7)8/h2-5,13H,6-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine?
bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine has a molecular weight of 418.40 g/mol, XLogP of -4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 20840318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).