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

C27H29ClN4 — CID 11997167

IUPACN'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCCN(Cc3ccccc3)Cc3ccccc3)ccnc2c1
InChIInChI=1S/C27H29ClN4/c28-24-11-12-25-26(13-14-30-27(25)19-24)31-16-15-29-17-18-32(20-22-7-3-1-4-8-22)21-23-9-5-2-6-10-23/h1-14,19,29H,15-18,20-21H2,(H,30,31)
InChIKeyUCDMRDREPWCOGR-UHFFFAOYSA-N
MW445.01 g/mol
LogP5.59
Rot. Bonds11

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

N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine (PubChem CID 11997167) has the molecular formula C27H29ClN4 and a molecular weight of 445.01 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine
PubChem CID11997167
Molecular FormulaC27H29ClN4
Molecular Weight445.01 g/mol
Exact Mass444.21
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCCN(Cc3ccccc3)Cc3ccccc3)ccnc2c1
InChIInChI=1S/C27H29ClN4/c28-24-11-12-25-26(13-14-30-27(25)19-24)31-16-15-29-17-18-32(20-22-7-3-1-4-8-22)21-23-9-5-2-6-10-23/h1-14,19,29H,15-18,20-21H2,(H,30,31)
InChIKeyUCDMRDREPWCOGR-UHFFFAOYSA-N
XLogP5.59
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine (CID 11997167) is N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine is Clc1ccc2c(NCCNCCN(Cc3ccccc3)Cc3ccccc3)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine?
The InChIKey is UCDMRDREPWCOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4/c28-24-11-12-25-26(13-14-30-27(25)19-24)31-16-15-29-17-18-32(20-22-7-3-1-4-8-22)21-23-9-5-2-6-10-23/h1-14,19,29H,15-18,20-21H2,(H,30,31).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine?
N'-(7-chloroquinolin-4-yl)-N-[2-(dibenzylamino)ethyl]ethane-1,2-diamine has a molecular weight of 445.01 g/mol, XLogP of 5.59, 11 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]ethane-1,2-diamine is sourced from PubChem (CID 11997167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).