but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide

C27H34Cl2N2O6 — CID 67931454

IUPACbut-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide
SMILESCC(C)COc1ccccc1N(CCCCN(C)C)C(=O)c1cc(Cl)ccc1Cl.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H30Cl2N2O2.C4H4O4/c1-17(2)16-29-22-10-6-5-9-21(22)27(14-8-7-13-26(3)4)23(28)19-15-18(24)11-12-20(19)25;5-3(6)1-2-4(7)8/h5-6,9-12,15,17H,7-8,13-14,16H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUWLLEFKFYUPPFD-UHFFFAOYSA-N
MW553.48 g/mol
LogP5.73
Rot. Bonds12

About but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide

but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide (PubChem CID 67931454) has the molecular formula C27H34Cl2N2O6 and a molecular weight of 553.48 g/mol. Its IUPAC name is but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide.

Molecular Properties

Compound Namebut-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide
PubChem CID67931454
Molecular FormulaC27H34Cl2N2O6
Molecular Weight553.48 g/mol
Exact Mass552.18
IUPAC Namebut-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide
SMILESCC(C)COc1ccccc1N(CCCCN(C)C)C(=O)c1cc(Cl)ccc1Cl.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H30Cl2N2O2.C4H4O4/c1-17(2)16-29-22-10-6-5-9-21(22)27(14-8-7-13-26(3)4)23(28)19-15-18(24)11-12-20(19)25;5-3(6)1-2-4(7)8/h5-6,9-12,15,17H,7-8,13-14,16H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUWLLEFKFYUPPFD-UHFFFAOYSA-N
XLogP5.73
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide?
The IUPAC name of but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide (CID 67931454) is but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide.
What is the SMILES notation for but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide?
The canonical SMILES for but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide is CC(C)COc1ccccc1N(CCCCN(C)C)C(=O)c1cc(Cl)ccc1Cl.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide?
The InChIKey is UWLLEFKFYUPPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2O2.C4H4O4/c1-17(2)16-29-22-10-6-5-9-21(22)27(14-8-7-13-26(3)4)23(28)19-15-18(24)11-12-20(19)25;5-3(6)1-2-4(7)8/h5-6,9-12,15,17H,7-8,13-14,16H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide?
but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide has a molecular weight of 553.48 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2,5-dichloro-N-[4-(dimethylamino)butyl]-N-[2-(2-methylpropoxy)phenyl]benzamide is sourced from PubChem (CID 67931454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).