2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid

C17H25N3O4 — CID 134464811

IUPAC2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCOCCN(C(C)=O)c1cc(N2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C17H25N3O4/c1-13(21)20(10-11-24-3)16-12-14(4-5-15(16)17(22)23)19-8-6-18(2)7-9-19/h4-5,12H,6-11H2,1-3H3,(H,22,23)
InChIKeyJNFPJNGDVXIRCN-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.14
Rot. Bonds6

About 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid

2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 134464811) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID134464811
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCOCCN(C(C)=O)c1cc(N2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C17H25N3O4/c1-13(21)20(10-11-24-3)16-12-14(4-5-15(16)17(22)23)19-8-6-18(2)7-9-19/h4-5,12H,6-11H2,1-3H3,(H,22,23)
InChIKeyJNFPJNGDVXIRCN-UHFFFAOYSA-N
XLogP1.14
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid
CID 82320447
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
N-[2-[acetyl(benzyl)amino]-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 11516456
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
(2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 87604676
N-ethyl-N-[2-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508984
4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 87536518
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 68738456
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (CID 134464811) is 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is COCCN(C(C)=O)c1cc(N2CCN(C)CC2)ccc1C(=O)O.
What is the InChIKey of 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is JNFPJNGDVXIRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-13(21)20(10-11-24-3)16-12-14(4-5-15(16)17(22)23)19-8-6-18(2)7-9-19/h4-5,12H,6-11H2,1-3H3,(H,22,23).
What are the key properties of 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 134464811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).