N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine

C28H29ClN4 — CID 11995820

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C28H29ClN4/c29-24-11-12-25-26(13-14-30-27(25)21-24)31-15-16-32-17-19-33(20-18-32)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,21,28H,15-20H2,(H,30,31)
InChIKeyRVWDURDSFFDEEI-UHFFFAOYSA-N
MW457.02 g/mol
LogP5.71
Rot. Bonds7

About N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine

N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine (PubChem CID 11995820) has the molecular formula C28H29ClN4 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine
PubChem CID11995820
Molecular FormulaC28H29ClN4
Molecular Weight457.02 g/mol
Exact Mass456.21
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C28H29ClN4/c29-24-11-12-25-26(13-14-30-27(25)21-24)31-15-16-32-17-19-33(20-18-32)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,21,28H,15-20H2,(H,30,31)
InChIKeyRVWDURDSFFDEEI-UHFFFAOYSA-N
XLogP5.71
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine (CID 11995820) is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine is Clc1ccc2c(NCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine?
The InChIKey is RVWDURDSFFDEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4/c29-24-11-12-25-26(13-14-30-27(25)21-24)31-15-16-32-17-19-33(20-18-32)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,21,28H,15-20H2,(H,30,31).
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine?
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine has a molecular weight of 457.02 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 11995820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).