5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline

C12H17ClN4 — CID 121326241

IUPAC5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline
SMILES[H]/N=C(\C)c1c(N)cc(Cl)cc1N1CCNCC1
InChIInChI=1S/C12H17ClN4/c1-8(14)12-10(15)6-9(13)7-11(12)17-4-2-16-3-5-17/h6-7,14,16H,2-5,15H2,1H3/b14-8+
InChIKeyZNNSTUAWHMVKPT-RIYZIHGNSA-N
MW252.75 g/mol
LogP1.72
Rot. Bonds2

About 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline

5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline (PubChem CID 121326241) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline.

Molecular Properties

Compound Name5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline
PubChem CID121326241
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline
SMILES[H]/N=C(\C)c1c(N)cc(Cl)cc1N1CCNCC1
InChIInChI=1S/C12H17ClN4/c1-8(14)12-10(15)6-9(13)7-11(12)17-4-2-16-3-5-17/h6-7,14,16H,2-5,15H2,1H3/b14-8+
InChIKeyZNNSTUAWHMVKPT-RIYZIHGNSA-N
XLogP1.72
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline?
The IUPAC name of 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline (CID 121326241) is 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline.
What is the SMILES notation for 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline?
The canonical SMILES for 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline is [H]/N=C(\C)c1c(N)cc(Cl)cc1N1CCNCC1.
What is the InChIKey of 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline?
The InChIKey is ZNNSTUAWHMVKPT-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17ClN4/c1-8(14)12-10(15)6-9(13)7-11(12)17-4-2-16-3-5-17/h6-7,14,16H,2-5,15H2,1H3/b14-8+.
What are the key properties of 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline?
5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline has a molecular weight of 252.75 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethanimidoyl-3-piperazin-1-ylaniline is sourced from PubChem (CID 121326241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).