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

C30H33ClN4 — CID 46929656

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C30H33ClN4/c31-26-13-14-27-28(15-17-33-29(27)23-26)32-16-7-8-18-34-19-21-35(22-20-34)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-15,17,23,30H,7-8,16,18-22H2,(H,32,33)
InChIKeyYAJFWURLUAYISM-UHFFFAOYSA-N
MW485.08 g/mol
LogP6.49
Rot. Bonds9

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

N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine (PubChem CID 46929656) has the molecular formula C30H33ClN4 and a molecular weight of 485.08 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine
PubChem CID46929656
Molecular FormulaC30H33ClN4
Molecular Weight485.08 g/mol
Exact Mass484.24
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1
InChIInChI=1S/C30H33ClN4/c31-26-13-14-27-28(15-17-33-29(27)23-26)32-16-7-8-18-34-19-21-35(22-20-34)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-15,17,23,30H,7-8,16,18-22H2,(H,32,33)
InChIKeyYAJFWURLUAYISM-UHFFFAOYSA-N
XLogP6.49
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.08
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine (CID 46929656) is N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine is Clc1ccc2c(NCCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine?
The InChIKey is YAJFWURLUAYISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4/c31-26-13-14-27-28(15-17-33-29(27)23-26)32-16-7-8-18-34-19-21-35(22-20-34)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-15,17,23,30H,7-8,16,18-22H2,(H,32,33).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine?
N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine has a molecular weight of 485.08 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 46929656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).