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

C22H21Cl2N5 — CID 10812330

IUPACN'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
InChIInChI=1S/C22H21Cl2N5/c23-15-1-3-17-19(5-7-26-21(17)13-15)28-11-9-25-10-12-29-20-6-8-27-22-14-16(24)2-4-18(20)22/h1-8,13-14,25H,9-12H2,(H,26,28)(H,27,29)
InChIKeyHRUWSRXSOBVXEI-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.20
Rot. Bonds8

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

N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine (PubChem CID 10812330) has the molecular formula C22H21Cl2N5 and a molecular weight of 426.35 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine
PubChem CID10812330
Molecular FormulaC22H21Cl2N5
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
InChIInChI=1S/C22H21Cl2N5/c23-15-1-3-17-19(5-7-26-21(17)13-15)28-11-9-25-10-12-29-20-6-8-27-22-14-16(24)2-4-18(20)22/h1-8,13-14,25H,9-12H2,(H,26,28)(H,27,29)
InChIKeyHRUWSRXSOBVXEI-UHFFFAOYSA-N
XLogP5.20
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine (CID 10812330) is N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine is Clc1ccc2c(NCCNCCNc3ccnc4cc(Cl)ccc34)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine?
The InChIKey is HRUWSRXSOBVXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5/c23-15-1-3-17-19(5-7-26-21(17)13-15)28-11-9-25-10-12-29-20-6-8-27-22-14-16(24)2-4-18(20)22/h1-8,13-14,25H,9-12H2,(H,26,28)(H,27,29).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine?
N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine has a molecular weight of 426.35 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 10812330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).