4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid

C18H21N5O3 — CID 118108439

IUPAC4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(N3CCN(C(=O)O)CC3)nc2)cc1N
InChIInChI=1S/C18H21N5O3/c1-12(24)21-16-4-2-13(10-15(16)19)14-3-5-17(20-11-14)22-6-8-23(9-7-22)18(25)26/h2-5,10-11H,6-9,19H2,1H3,(H,21,24)(H,25,26)
InChIKeyMDIGGKJEQPCYLL-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.09
Rot. Bonds3

About 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid

4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 118108439) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID118108439
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(N3CCN(C(=O)O)CC3)nc2)cc1N
InChIInChI=1S/C18H21N5O3/c1-12(24)21-16-4-2-13(10-15(16)19)14-3-5-17(20-11-14)22-6-8-23(9-7-22)18(25)26/h2-5,10-11H,6-9,19H2,1H3,(H,21,24)(H,25,26)
InChIKeyMDIGGKJEQPCYLL-UHFFFAOYSA-N
XLogP2.09
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic 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

4-(5-phenyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 68644218
1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 167219049
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
4-(5-aminopyrazin-2-yl)piperazine-1-carboxylic acid
CID 141367991
4-[5-[2-amino-6-(5-methyl-6-oxo-1H-pyridin-3-yl)quinolin-3-yl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 123697460
4-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123937349
1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethanone
CID 22893150
1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55004594
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
4-[5-[(2-ethoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 69448676
2,2-dimethyl-1-[4-[5-(3-propan-2-ylphenyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 165380517
4-(5-amino-2-pyridinyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 66765224

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 118108439) is 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)Nc1ccc(-c2ccc(N3CCN(C(=O)O)CC3)nc2)cc1N.
What is the InChIKey of 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is MDIGGKJEQPCYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12(24)21-16-4-2-13(10-15(16)19)14-3-5-17(20-11-14)22-6-8-23(9-7-22)18(25)26/h2-5,10-11H,6-9,19H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid?
4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118108439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).