N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine

C28H31ClN4 — CID 11997166

IUPACN'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCCN(Cc3ccccc3)Cc3ccccc3)ccnc2c1
InChIInChI=1S/C28H31ClN4/c29-25-12-13-26-27(14-17-32-28(26)20-25)31-16-7-15-30-18-19-33(21-23-8-3-1-4-9-23)22-24-10-5-2-6-11-24/h1-6,8-14,17,20,30H,7,15-16,18-19,21-22H2,(H,31,32)
InChIKeySTTZUIFLMLCVSS-UHFFFAOYSA-N
MW459.04 g/mol
LogP5.98
Rot. Bonds12

About N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine

N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine (PubChem CID 11997166) has the molecular formula C28H31ClN4 and a molecular weight of 459.04 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine
PubChem CID11997166
Molecular FormulaC28H31ClN4
Molecular Weight459.04 g/mol
Exact Mass458.22
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCCN(Cc3ccccc3)Cc3ccccc3)ccnc2c1
InChIInChI=1S/C28H31ClN4/c29-25-12-13-26-27(14-17-32-28(26)20-25)31-16-7-15-30-18-19-33(21-23-8-3-1-4-9-23)22-24-10-5-2-6-11-24/h1-6,8-14,17,20,30H,7,15-16,18-19,21-22H2,(H,31,32)
InChIKeySTTZUIFLMLCVSS-UHFFFAOYSA-N
XLogP5.98
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.04
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chloroquine
CID 2719
Chloroquine Phosphate
CID 64927
Hydroxychloroquine
CID 3652
Piperaquine
CID 122262
(+-)-Desethylhydroxychloroquine
CID 71826
4,7-Dichloroquinoline
CID 6866
(+-)-Desethylchloroquine
CID 95478
Aminoquinol
CID 5708341
(+-)-Chloroquine diphosphate
CID 83818
4-Amino-7-chloroquinoline
CID 94711
Bisdesethylchloroquine
CID 122672
Chloroquine Sulfate
CID 91441

Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine (CID 11997166) is N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine is Clc1ccc2c(NCCCNCCN(Cc3ccccc3)Cc3ccccc3)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine?
The InChIKey is STTZUIFLMLCVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4/c29-25-12-13-26-27(14-17-32-28(26)20-25)31-16-7-15-30-18-19-33(21-23-8-3-1-4-9-23)22-24-10-5-2-6-11-24/h1-6,8-14,17,20,30H,7,15-16,18-19,21-22H2,(H,31,32).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine?
N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine has a molecular weight of 459.04 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]propane-1,3-diamine is sourced from PubChem (CID 11997166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).