4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid

C25H32N4O5 — CID 46285388

IUPAC4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid
SMILESCCN(CC)C(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H32N4O5/c1-4-28(5-2)23(30)17-27-12-14-29(15-13-27)22-11-8-19(25(32)33)16-21(22)26-24(31)18-6-9-20(34-3)10-7-18/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyNQUJVLVXMIIHEU-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.64
Rot. Bonds9

About 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid

4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid (PubChem CID 46285388) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid
PubChem CID46285388
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid
SMILESCCN(CC)C(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H32N4O5/c1-4-28(5-2)23(30)17-27-12-14-29(15-13-27)22-11-8-19(25(32)33)16-21(22)26-24(31)18-6-9-20(34-3)10-7-18/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyNQUJVLVXMIIHEU-UHFFFAOYSA-N
XLogP2.64
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid with MolForge

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Related Compounds

4-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid
CID 83283334
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 113092344
3-benzamido-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 46285353
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053716
3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285274
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(4-propan-2-yloxybenzoyl)amino]benzoate
CID 17358144
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
3-acetamido-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 20930248

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid?
The IUPAC name of 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid (CID 46285388) is 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid is CCN(CC)C(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid?
The InChIKey is NQUJVLVXMIIHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-4-28(5-2)23(30)17-27-12-14-29(15-13-27)22-11-8-19(25(32)33)16-21(22)26-24(31)18-6-9-20(34-3)10-7-18/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,26,31)(H,32,33).
What are the key properties of 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid?
4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid has a molecular weight of 468.55 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 46285388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).