N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine

C21H24ClN5 — CID 127044051

IUPACN'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine
SMILESNCCNc1cc(N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIInChI=1S/C21H24ClN5/c22-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21-15-20(24-10-9-23)18-3-1-2-4-19(18)25-21/h1-8,15H,9-14,23H2,(H,24,25)
InChIKeyXAVOEUTYUIUPNO-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.59
Rot. Bonds5

About N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine

N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine (PubChem CID 127044051) has the molecular formula C21H24ClN5 and a molecular weight of 381.91 g/mol. Its IUPAC name is N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine
PubChem CID127044051
Molecular FormulaC21H24ClN5
Molecular Weight381.91 g/mol
Exact Mass381.17
IUPAC NameN'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine
SMILESNCCNc1cc(N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIInChI=1S/C21H24ClN5/c22-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21-15-20(24-10-9-23)18-3-1-2-4-19(18)25-21/h1-8,15H,9-14,23H2,(H,24,25)
InChIKeyXAVOEUTYUIUPNO-UHFFFAOYSA-N
XLogP3.59
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine (CID 127044051) is N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine is NCCNc1cc(N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12.
What is the InChIKey of N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine?
The InChIKey is XAVOEUTYUIUPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5/c22-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21-15-20(24-10-9-23)18-3-1-2-4-19(18)25-21/h1-8,15H,9-14,23H2,(H,24,25).
What are the key properties of N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine?
N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine has a molecular weight of 381.91 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 127044051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).