5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid

C17H21N3O4 — CID 69143658

IUPAC5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid
SMILESCN1CCN(CCC(=O)OCc2ccc(C#N)cc2C(=O)O)CC1
InChIInChI=1S/C17H21N3O4/c1-19-6-8-20(9-7-19)5-4-16(21)24-12-14-3-2-13(11-18)10-15(14)17(22)23/h2-3,10H,4-9,12H2,1H3,(H,22,23)
InChIKeyWQJZKHCJPCSQNL-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.94
Rot. Bonds6

About 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid

5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid (PubChem CID 69143658) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid
PubChem CID69143658
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid
SMILESCN1CCN(CCC(=O)OCc2ccc(C#N)cc2C(=O)O)CC1
InChIInChI=1S/C17H21N3O4/c1-19-6-8-20(9-7-19)5-4-16(21)24-12-14-3-2-13(11-18)10-15(14)17(22)23/h2-3,10H,4-9,12H2,1H3,(H,22,23)
InChIKeyWQJZKHCJPCSQNL-UHFFFAOYSA-N
XLogP0.94
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyano-2-[[2-(methylamino)acetyl]oxymethyl]benzoic acid
CID 69142239
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 28745017
4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 107663227
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate
CID 114485245
3-(4-methylpiperazin-1-yl)propaneperoxoic acid
CID 139522167
5-cyano-2-ethoxybenzoic acid
CID 51712745
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid?
The IUPAC name of 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid (CID 69143658) is 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid.
What is the SMILES notation for 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid?
The canonical SMILES for 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid is CN1CCN(CCC(=O)OCc2ccc(C#N)cc2C(=O)O)CC1.
What is the InChIKey of 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid?
The InChIKey is WQJZKHCJPCSQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-19-6-8-20(9-7-19)5-4-16(21)24-12-14-3-2-13(11-18)10-15(14)17(22)23/h2-3,10H,4-9,12H2,1H3,(H,22,23).
What are the key properties of 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid?
5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[3-(4-methylpiperazin-1-yl)propanoyloxymethyl]benzoic acid is sourced from PubChem (CID 69143658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).