4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid

C14H18ClN3O3 — CID 43659200

IUPAC4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-17-4-6-18(7-5-17)9-13(19)16-12-8-10(14(20)21)2-3-11(12)15/h2-3,8H,4-7,9H2,1H3,(H,16,19)(H,20,21)
InChIKeyRXUUPPSJOAMCFS-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.22
Rot. Bonds4

About 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid

4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid (PubChem CID 43659200) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
PubChem CID43659200
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
SMILESCN1CCN(CC(=O)Nc2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-17-4-6-18(7-5-17)9-13(19)16-12-8-10(14(20)21)2-3-11(12)15/h2-3,8H,4-7,9H2,1H3,(H,16,19)(H,20,21)
InChIKeyRXUUPPSJOAMCFS-UHFFFAOYSA-N
XLogP1.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
4-chloro-3-[[2-(3-hydroxypiperidin-1-yl)acetyl]amino]benzoic acid
CID 60702556
4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid
CID 115965515
N-(2,5-dichlorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6465282
N-(5-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 8896475
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
4-chloro-3-[[2-(2,2-dimethylpyrrolidin-1-yl)acetyl]amino]benzoic acid
CID 63219604
3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-4-chlorobenzamide
CID 79322473
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid (CID 43659200) is 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid is CN1CCN(CC(=O)Nc2cc(C(=O)O)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid?
The InChIKey is RXUUPPSJOAMCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-17-4-6-18(7-5-17)9-13(19)16-12-8-10(14(20)21)2-3-11(12)15/h2-3,8H,4-7,9H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid has a molecular weight of 311.77 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 43659200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).