2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid

C20H23N3O5 — CID 139774630

IUPAC2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(N)c(C(=O)O)c3)CC2)cc1OC
InChIInChI=1S/C20H23N3O5/c1-27-17-6-3-13(11-18(17)28-2)19(24)23-9-7-22(8-10-23)14-4-5-16(21)15(12-14)20(25)26/h3-6,11-12H,7-10,21H2,1-2H3,(H,25,26)
InChIKeyIKOCYVCMKHWKPP-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.95
Rot. Bonds5

About 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid

2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid (PubChem CID 139774630) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid
PubChem CID139774630
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(N)c(C(=O)O)c3)CC2)cc1OC
InChIInChI=1S/C20H23N3O5/c1-27-17-6-3-13(11-18(17)28-2)19(24)23-9-7-22(8-10-23)14-4-5-16(21)15(12-14)20(25)26/h3-6,11-12H,7-10,21H2,1-2H3,(H,25,26)
InChIKeyIKOCYVCMKHWKPP-UHFFFAOYSA-N
XLogP1.95
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
2-[2-methoxy-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 9089096
4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
CID 123559736
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 33003765
5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde
CID 13236301

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid (CID 139774630) is 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid is COc1ccc(C(=O)N2CCN(c3ccc(N)c(C(=O)O)c3)CC2)cc1OC.
What is the InChIKey of 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid?
The InChIKey is IKOCYVCMKHWKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-27-17-6-3-13(11-18(17)28-2)19(24)23-9-7-22(8-10-23)14-4-5-16(21)15(12-14)20(25)26/h3-6,11-12H,7-10,21H2,1-2H3,(H,25,26).
What are the key properties of 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid?
2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 139774630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).