2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid

C28H36N4O9 — CID 70470602

IUPAC2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(CCCCCC(=O)Nc3ccccc3C(N)=O)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C26H34N4O5.C2H2O4/c1-34-22-12-11-19(18-23(22)35-2)26(33)30-16-14-29(15-17-30)13-7-3-4-10-24(31)28-21-9-6-5-8-20(21)25(27)32;3-1(4)2(5)6/h5-6,8-9,11-12,18H,3-4,7,10,13-17H2,1-2H3,(H2,27,32)(H,28,31);(H,3,4)(H,5,6)
InChIKeyDDGITZCWFUSQJM-UHFFFAOYSA-N
MW572.62 g/mol
LogP1.92
Rot. Bonds11

About 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid

2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid (PubChem CID 70470602) has the molecular formula C28H36N4O9 and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid.

Molecular Properties

Compound Name2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid
PubChem CID70470602
Molecular FormulaC28H36N4O9
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(CCCCCC(=O)Nc3ccccc3C(N)=O)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C26H34N4O5.C2H2O4/c1-34-22-12-11-19(18-23(22)35-2)26(33)30-16-14-29(15-17-30)13-7-3-4-10-24(31)28-21-9-6-5-8-20(21)25(27)32;3-1(4)2(5)6/h5-6,8-9,11-12,18H,3-4,7,10,13-17H2,1-2H3,(H2,27,32)(H,28,31);(H,3,4)(H,5,6)
InChIKeyDDGITZCWFUSQJM-UHFFFAOYSA-N
XLogP1.92
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid?
The IUPAC name of 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid (CID 70470602) is 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid.
What is the SMILES notation for 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid?
The canonical SMILES for 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid is COc1ccc(C(=O)N2CCN(CCCCCC(=O)Nc3ccccc3C(N)=O)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid?
The InChIKey is DDGITZCWFUSQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5.C2H2O4/c1-34-22-12-11-19(18-23(22)35-2)26(33)30-16-14-29(15-17-30)13-7-3-4-10-24(31)28-21-9-6-5-8-20(21)25(27)32;3-1(4)2(5)6/h5-6,8-9,11-12,18H,3-4,7,10,13-17H2,1-2H3,(H2,27,32)(H,28,31);(H,3,4)(H,5,6).
What are the key properties of 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid?
2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid has a molecular weight of 572.62 g/mol, XLogP of 1.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]hexanoylamino]benzamide;oxalic acid is sourced from PubChem (CID 70470602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).