4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

C27H34ClN3 — CID 89398881

IUPAC4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cc(/C=C/c2ccc(Cl)cc2)nc2ccc(C)cc12
InChIInChI=1S/C27H34ClN3/c1-5-31(6-2)17-7-8-21(4)29-27-19-24(15-12-22-10-13-23(28)14-11-22)30-26-16-9-20(3)18-25(26)27/h9-16,18-19,21H,5-8,17H2,1-4H3,(H,29,30)/b15-12+
InChIKeyJYMSUVAFXBYSBJ-NTCAYCPXSA-N
MW436.04 g/mol
LogP7.29
Rot. Bonds10

About 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 89398881) has the molecular formula C27H34ClN3 and a molecular weight of 436.04 g/mol. Its IUPAC name is 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID89398881
Molecular FormulaC27H34ClN3
Molecular Weight436.04 g/mol
Exact Mass435.24
IUPAC Name4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cc(/C=C/c2ccc(Cl)cc2)nc2ccc(C)cc12
InChIInChI=1S/C27H34ClN3/c1-5-31(6-2)17-7-8-21(4)29-27-19-24(15-12-22-10-13-23(28)14-11-22)30-26-16-9-20(3)18-25(26)27/h9-16,18-19,21H,5-8,17H2,1-4H3,(H,29,30)/b15-12+
InChIKeyJYMSUVAFXBYSBJ-NTCAYCPXSA-N
XLogP7.29
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.04
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 89398881) is 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1cc(/C=C/c2ccc(Cl)cc2)nc2ccc(C)cc12.
What is the InChIKey of 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is JYMSUVAFXBYSBJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H34ClN3/c1-5-31(6-2)17-7-8-21(4)29-27-19-24(15-12-22-10-13-23(28)14-11-22)30-26-16-9-20(3)18-25(26)27/h9-16,18-19,21H,5-8,17H2,1-4H3,(H,29,30)/b15-12+.
What are the key properties of 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 436.04 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 89398881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).