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

C21H25N3O4 — CID 46362995

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H25N3O4/c1-3-20(25)22-15-8-9-17(16(14-15)21(26)27)23-10-12-24(13-11-23)18-6-4-5-7-19(18)28-2/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyGBIQRYTYRZDGOS-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.07
Rot. Bonds6

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid (PubChem CID 46362995) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
PubChem CID46362995
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H25N3O4/c1-3-20(25)22-15-8-9-17(16(14-15)21(26)27)23-10-12-24(13-11-23)18-6-4-5-7-19(18)28-2/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyGBIQRYTYRZDGOS-UHFFFAOYSA-N
XLogP3.07
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-propan-2-ylbenzamide
CID 42752791
5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 1066302
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46362988
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 42762456
5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060597
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide
CID 1063445
5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 4546349
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 1066326
N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)benzamide
CID 3975573
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(pentanoylamino)benzamide
CID 3294250
N-[3-(butan-2-ylcarbamoyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-2,6-dimethoxybenzamide
CID 5134441
5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 42752794

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid (CID 46362995) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid?
The InChIKey is GBIQRYTYRZDGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-20(25)22-15-8-9-17(16(14-15)21(26)27)23-10-12-24(13-11-23)18-6-4-5-7-19(18)28-2/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid?
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 46362995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).