2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate

C29H29ClN4O2 — CID 3053377

IUPAC2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate
SMILESCc1cc(Nc2ccccc2C(=O)OCCN2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C29H29ClN4O2/c1-21-19-27(24-12-11-22(30)20-28(24)31-21)32-26-10-6-5-9-25(26)29(35)36-18-17-33-13-15-34(16-14-33)23-7-3-2-4-8-23/h2-12,19-20H,13-18H2,1H3,(H,31,32)
InChIKeyCZYHKIBSWVAMQG-UHFFFAOYSA-N
MW501.03 g/mol
LogP5.92
Rot. Bonds7

About 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate

2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate (PubChem CID 3053377) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Name2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate
PubChem CID3053377
Molecular FormulaC29H29ClN4O2
Molecular Weight501.03 g/mol
Exact Mass500.20
IUPAC Name2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate
SMILESCc1cc(Nc2ccccc2C(=O)OCCN2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C29H29ClN4O2/c1-21-19-27(24-12-11-22(30)20-28(24)31-21)32-26-10-6-5-9-25(26)29(35)36-18-17-33-13-15-34(16-14-33)23-7-3-2-4-8-23/h2-12,19-20H,13-18H2,1H3,(H,31,32)
InChIKeyCZYHKIBSWVAMQG-UHFFFAOYSA-N
XLogP5.92
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate 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 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate?
The IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate (CID 3053377) is 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate.
What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate?
The canonical SMILES for 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate is Cc1cc(Nc2ccccc2C(=O)OCCN2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate?
The InChIKey is CZYHKIBSWVAMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2/c1-21-19-27(24-12-11-22(30)20-28(24)31-21)32-26-10-6-5-9-25(26)29(35)36-18-17-33-13-15-34(16-14-33)23-7-3-2-4-8-23/h2-12,19-20H,13-18H2,1H3,(H,31,32).
What are the key properties of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate?
2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate has a molecular weight of 501.03 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 3053377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).