5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid

C23H28N4O5 — CID 50782597

IUPAC5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C23H28N4O5/c1-25(2)21(28)15-26-10-12-27(13-11-26)17-6-9-20(19(14-17)23(30)31)24-22(29)16-4-7-18(32-3)8-5-16/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)(H,30,31)
InChIKeyMUQZFEMJTGGYMY-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.86
Rot. Bonds7

About 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid

5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid (PubChem CID 50782597) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
PubChem CID50782597
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C23H28N4O5/c1-25(2)21(28)15-26-10-12-27(13-11-26)17-6-9-20(19(14-17)23(30)31)24-22(29)16-4-7-18(32-3)8-5-16/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)(H,30,31)
InChIKeyMUQZFEMJTGGYMY-UHFFFAOYSA-N
XLogP1.86
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782215
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782152
2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782249
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
CID 50781901
2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782003
2-[(2-methoxybenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782341
2-[(4-chlorobenzoyl)amino]-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781865
4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid
CID 46285388
2-[(4-bromobenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782463
2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782170
2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146058003

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid?
The IUPAC name of 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid (CID 50782597) is 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid is COc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid?
The InChIKey is MUQZFEMJTGGYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-25(2)21(28)15-26-10-12-27(13-11-26)17-6-9-20(19(14-17)23(30)31)24-22(29)16-4-7-18(32-3)8-5-16/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)(H,30,31).
What are the key properties of 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid?
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid has a molecular weight of 440.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 50782597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).