2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid)

C28H33N3O9 — CID 6450753

IUPAC2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid)
SMILESCC1CN(CC(N)=O)CCN1c1ccccc1Cc1ccccc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25N3O.2C4H4O4/c1-16-14-22(15-20(21)24)11-12-23(16)19-10-6-5-9-18(19)13-17-7-3-2-4-8-17;2*5-3(6)1-2-4(7)8/h2-10,16H,11-15H2,1H3,(H2,21,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWEUDOTCXYMPVAS-LVEZLNDCSA-N
MW555.58 g/mol
LogP1.70
Rot. Bonds9

About 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid)

2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid) (PubChem CID 6450753) has the molecular formula C28H33N3O9 and a molecular weight of 555.58 g/mol. Its IUPAC name is 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid)
PubChem CID6450753
Molecular FormulaC28H33N3O9
Molecular Weight555.58 g/mol
Exact Mass555.22
IUPAC Name2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid)
SMILESCC1CN(CC(N)=O)CCN1c1ccccc1Cc1ccccc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25N3O.2C4H4O4/c1-16-14-22(15-20(21)24)11-12-23(16)19-10-6-5-9-18(19)13-17-7-3-2-4-8-17;2*5-3(6)1-2-4(7)8/h2-10,16H,11-15H2,1H3,(H2,21,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWEUDOTCXYMPVAS-LVEZLNDCSA-N
XLogP1.70
TPSA198.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid)?
The IUPAC name of 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid) (CID 6450753) is 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid) is CC1CN(CC(N)=O)CCN1c1ccccc1Cc1ccccc1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid)?
The InChIKey is WEUDOTCXYMPVAS-LVEZLNDCSA-N. The full InChI is InChI=1S/C20H25N3O.2C4H4O4/c1-16-14-22(15-20(21)24)11-12-23(16)19-10-6-5-9-18(19)13-17-7-3-2-4-8-17;2*5-3(6)1-2-4(7)8/h2-10,16H,11-15H2,1H3,(H2,21,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid)?
2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid) has a molecular weight of 555.58 g/mol, XLogP of 1.70, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzylphenyl)-3-methylpiperazin-1-yl]acetamide;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6450753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).