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

C29H31Cl3N4O2 — CID 3053376

IUPAC2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride
SMILESCc1cc(Nc2ccccc2C(=O)OCCN2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2n1.Cl.Cl
InChIInChI=1S/C29H29ClN4O2.2ClH/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);2*1H
InChIKeyCJRGZHBEVDYTSM-UHFFFAOYSA-N
MW573.95 g/mol
LogP6.76
Rot. Bonds7

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

2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride (PubChem CID 3053376) has the molecular formula C29H31Cl3N4O2 and a molecular weight of 573.95 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride.

Molecular Properties

Compound Name2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride
PubChem CID3053376
Molecular FormulaC29H31Cl3N4O2
Molecular Weight573.95 g/mol
Exact Mass572.15
IUPAC Name2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride
SMILESCc1cc(Nc2ccccc2C(=O)OCCN2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2n1.Cl.Cl
InChIInChI=1S/C29H29ClN4O2.2ClH/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);2*1H
InChIKeyCJRGZHBEVDYTSM-UHFFFAOYSA-N
XLogP6.76
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.95
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride?
The IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride (CID 3053376) is 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride.
What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride?
The canonical SMILES for 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride is Cc1cc(Nc2ccccc2C(=O)OCCN2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2n1.Cl.Cl.
What is the InChIKey of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride?
The InChIKey is CJRGZHBEVDYTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2.2ClH/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);2*1H.
What are the key properties of 2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride?
2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate;dihydrochloride has a molecular weight of 573.95 g/mol, XLogP of 6.76, 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;dihydrochloride is sourced from PubChem (CID 3053376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).