3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile

C24H26N6O — CID 127045323

IUPAC3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)c1
InChIInChI=1S/C24H26N6O/c25-8-9-27-22-16-23(28-21-7-2-1-6-20(21)22)29-10-12-30(13-11-29)24(31)15-18-4-3-5-19(14-18)17-26/h1-7,14,16H,8-13,15,25H2,(H,27,28)
InChIKeyKSZLXZBGGTVKIM-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.37
Rot. Bonds6

About 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile

3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 127045323) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID127045323
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)c1
InChIInChI=1S/C24H26N6O/c25-8-9-27-22-16-23(28-21-7-2-1-6-20(21)22)29-10-12-30(13-11-29)24(31)15-18-4-3-5-19(14-18)17-26/h1-7,14,16H,8-13,15,25H2,(H,27,28)
InChIKeyKSZLXZBGGTVKIM-UHFFFAOYSA-N
XLogP2.37
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile (CID 127045323) is 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile is N#Cc1cccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)c1.
What is the InChIKey of 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is KSZLXZBGGTVKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c25-8-9-27-22-16-23(28-21-7-2-1-6-20(21)22)29-10-12-30(13-11-29)24(31)15-18-4-3-5-19(14-18)17-26/h1-7,14,16H,8-13,15,25H2,(H,27,28).
What are the key properties of 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile?
3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 414.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 127045323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).