2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid

C21H24ClN3O3 — CID 46363044

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H24ClN3O3/c1-3-20(26)23-16-6-7-18(17(13-16)21(27)28)24-8-10-25(11-9-24)19-12-15(22)5-4-14(19)2/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyFNRVKZOMKGFTPC-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.02
Rot. Bonds5

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid (PubChem CID 46363044) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
PubChem CID46363044
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H24ClN3O3/c1-3-20(26)23-16-6-7-18(17(13-16)21(27)28)24-8-10-25(11-9-24)19-12-15(22)5-4-14(19)2/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyFNRVKZOMKGFTPC-UHFFFAOYSA-N
XLogP4.02
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363177
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 8591262
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46362995
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 22199281
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 4301255
4-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 8591306
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8591268
N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 50896207
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid (CID 46363044) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid?
The InChIKey is FNRVKZOMKGFTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-3-20(26)23-16-6-7-18(17(13-16)21(27)28)24-8-10-25(11-9-24)19-12-15(22)5-4-14(19)2/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid has a molecular weight of 401.89 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 46363044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).