N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine

C29H31ClN4 — CID 44819928

IUPACN,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine
SMILESClc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C29H31ClN4/c30-26-11-12-27-28(21-26)31-14-13-29(27)34-19-17-32(18-20-34)15-16-33(22-24-7-3-1-4-8-24)23-25-9-5-2-6-10-25/h1-14,21H,15-20,22-23H2
InChIKeyPYOZRIBDVJDIRO-UHFFFAOYSA-N
MW471.05 g/mol
LogP5.71
Rot. Bonds8

About N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine

N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine (PubChem CID 44819928) has the molecular formula C29H31ClN4 and a molecular weight of 471.05 g/mol. Its IUPAC name is N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine
PubChem CID44819928
Molecular FormulaC29H31ClN4
Molecular Weight471.05 g/mol
Exact Mass470.22
IUPAC NameN,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine
SMILESClc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C29H31ClN4/c30-26-11-12-27-28(21-26)31-14-13-29(27)34-19-17-32(18-20-34)15-16-33(22-24-7-3-1-4-8-24)23-25-9-5-2-6-10-25/h1-14,21H,15-20,22-23H2
InChIKeyPYOZRIBDVJDIRO-UHFFFAOYSA-N
XLogP5.71
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine?
The IUPAC name of N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine (CID 44819928) is N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine.
What is the SMILES notation for N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine?
The canonical SMILES for N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine is Clc1ccc2c(N3CCN(CCN(Cc4ccccc4)Cc4ccccc4)CC3)ccnc2c1.
What is the InChIKey of N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine?
The InChIKey is PYOZRIBDVJDIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4/c30-26-11-12-27-28(21-26)31-14-13-29(27)34-19-17-32(18-20-34)15-16-33(22-24-7-3-1-4-8-24)23-25-9-5-2-6-10-25/h1-14,21H,15-20,22-23H2.
What are the key properties of N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine?
N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine has a molecular weight of 471.05 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 44819928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).