1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone

C23H26ClN5O — CID 127044140

IUPAC1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESNCCNc1cc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)nc2ccccc12
InChIInChI=1S/C23H26ClN5O/c24-18-5-3-4-17(14-18)15-23(30)29-12-10-28(11-13-29)22-16-21(26-9-8-25)19-6-1-2-7-20(19)27-22/h1-7,14,16H,8-13,15,25H2,(H,26,27)
InChIKeyXFCVKXJRXGLLEN-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.15
Rot. Bonds6

About 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone

1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 127044140) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
PubChem CID127044140
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESNCCNc1cc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)nc2ccccc12
InChIInChI=1S/C23H26ClN5O/c24-18-5-3-4-17(14-18)15-23(30)29-12-10-28(11-13-29)22-16-21(26-9-8-25)19-6-1-2-7-20(19)27-22/h1-7,14,16H,8-13,15,25H2,(H,26,27)
InChIKeyXFCVKXJRXGLLEN-UHFFFAOYSA-N
XLogP3.15
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone (CID 127044140) is 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone is NCCNc1cc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is XFCVKXJRXGLLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c24-18-5-3-4-17(14-18)15-23(30)29-12-10-28(11-13-29)22-16-21(26-9-8-25)19-6-1-2-7-20(19)27-22/h1-7,14,16H,8-13,15,25H2,(H,26,27).
What are the key properties of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 423.95 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 127044140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).