N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine

C22H27ClN4 — CID 46203525

IUPACN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine
SMILESCN(C)CCC(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1
InChIInChI=1S/C22H27ClN4/c1-27(2)15-11-20(17-6-4-3-5-7-17)25-13-14-26-21-10-12-24-22-16-18(23)8-9-19(21)22/h3-10,12,16,20,25H,11,13-15H2,1-2H3,(H,24,26)
InChIKeyJHWYMEFZHMFRGW-UHFFFAOYSA-N
MW382.94 g/mol
LogP4.58
Rot. Bonds9

About N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine

N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine (PubChem CID 46203525) has the molecular formula C22H27ClN4 and a molecular weight of 382.94 g/mol. Its IUPAC name is N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine
PubChem CID46203525
Molecular FormulaC22H27ClN4
Molecular Weight382.94 g/mol
Exact Mass382.19
IUPAC NameN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine
SMILESCN(C)CCC(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1
InChIInChI=1S/C22H27ClN4/c1-27(2)15-11-20(17-6-4-3-5-7-17)25-13-14-26-21-10-12-24-22-16-18(23)8-9-19(21)22/h3-10,12,16,20,25H,11,13-15H2,1-2H3,(H,24,26)
InChIKeyJHWYMEFZHMFRGW-UHFFFAOYSA-N
XLogP4.58
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 54.58
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-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine?
The IUPAC name of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine (CID 46203525) is N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine?
The canonical SMILES for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine is CN(C)CCC(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1.
What is the InChIKey of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine?
The InChIKey is JHWYMEFZHMFRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4/c1-27(2)15-11-20(17-6-4-3-5-7-17)25-13-14-26-21-10-12-24-22-16-18(23)8-9-19(21)22/h3-10,12,16,20,25H,11,13-15H2,1-2H3,(H,24,26).
What are the key properties of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine?
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine has a molecular weight of 382.94 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N',N'-dimethyl-1-phenylpropane-1,3-diamine is sourced from PubChem (CID 46203525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).