4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid

C27H37FN4O6 — CID 51354562

IUPAC4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
SMILESCN(C)c1ccc(C(=O)NCCCCN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H35FN4O2.C2H2O4/c1-28(2)22-11-9-21(10-12-22)25(31)27-14-5-6-15-29-16-18-30(19-17-29)23-7-3-4-8-24(23)32-20-13-26;3-1(4)2(5)6/h3-4,7-12H,5-6,13-20H2,1-2H3,(H,27,31);(H,3,4)(H,5,6)
InChIKeyTYHCASABEDBECB-UHFFFAOYSA-N
MW532.61 g/mol
LogP2.59
Rot. Bonds11

About 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid

4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid (PubChem CID 51354562) has the molecular formula C27H37FN4O6 and a molecular weight of 532.61 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
PubChem CID51354562
Molecular FormulaC27H37FN4O6
Molecular Weight532.61 g/mol
Exact Mass532.27
IUPAC Name4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
SMILESCN(C)c1ccc(C(=O)NCCCCN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H35FN4O2.C2H2O4/c1-28(2)22-11-9-21(10-12-22)25(31)27-14-5-6-15-29-16-18-30(19-17-29)23-7-3-4-8-24(23)32-20-13-26;3-1(4)2(5)6/h3-4,7-12H,5-6,13-20H2,1-2H3,(H,27,31);(H,3,4)(H,5,6)
InChIKeyTYHCASABEDBECB-UHFFFAOYSA-N
XLogP2.59
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid?
The IUPAC name of 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid (CID 51354562) is 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid.
What is the SMILES notation for 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid?
The canonical SMILES for 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid is CN(C)c1ccc(C(=O)NCCCCN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid?
The InChIKey is TYHCASABEDBECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O2.C2H2O4/c1-28(2)22-11-9-21(10-12-22)25(31)27-14-5-6-15-29-16-18-30(19-17-29)23-7-3-4-8-24(23)32-20-13-26;3-1(4)2(5)6/h3-4,7-12H,5-6,13-20H2,1-2H3,(H,27,31);(H,3,4)(H,5,6).
What are the key properties of 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid?
4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid has a molecular weight of 532.61 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid is sourced from PubChem (CID 51354562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).