4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol

C20H21ClN4O — CID 44613213

IUPAC4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCNCC1
InChIInChI=1S/C20H21ClN4O/c21-15-1-3-17-18(5-6-23-19(17)12-15)24-16-2-4-20(26)14(11-16)13-25-9-7-22-8-10-25/h1-6,11-12,22,26H,7-10,13H2,(H,23,24)
InChIKeyNUACQXUAUQTZOE-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.74
Rot. Bonds4

About 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol

4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol (PubChem CID 44613213) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol
PubChem CID44613213
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCNCC1
InChIInChI=1S/C20H21ClN4O/c21-15-1-3-17-18(5-6-23-19(17)12-15)24-16-2-4-20(26)14(11-16)13-25-9-7-22-8-10-25/h1-6,11-12,22,26H,7-10,13H2,(H,23,24)
InChIKeyNUACQXUAUQTZOE-UHFFFAOYSA-N
XLogP3.74
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol 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 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol (CID 44613213) is 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol is Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCNCC1.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol?
The InChIKey is NUACQXUAUQTZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c21-15-1-3-17-18(5-6-23-19(17)12-15)24-16-2-4-20(26)14(11-16)13-25-9-7-22-8-10-25/h1-6,11-12,22,26H,7-10,13H2,(H,23,24).
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol?
4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol has a molecular weight of 368.87 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinolin-4-yl)amino]-2-(piperazin-1-ylmethyl)phenol is sourced from PubChem (CID 44613213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).