N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C22H24ClN3O — CID 141327069

IUPACN-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(/C=C/c2cc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H24ClN3O/c1-26(2)13-12-24-22-15-18(25-21-11-7-17(23)14-20(21)22)8-4-16-5-9-19(27-3)10-6-16/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)/b8-4+
InChIKeyDUBDFTTYQFKDCL-XBXARRHUSA-N
MW381.91 g/mol
LogP5.04
Rot. Bonds7

About N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 141327069) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID141327069
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC NameN-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(/C=C/c2cc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H24ClN3O/c1-26(2)13-12-24-22-15-18(25-21-11-7-17(23)14-20(21)22)8-4-16-5-9-19(27-3)10-6-16/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)/b8-4+
InChIKeyDUBDFTTYQFKDCL-XBXARRHUSA-N
XLogP5.04
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 141327069) is N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is COc1ccc(/C=C/c2cc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is DUBDFTTYQFKDCL-XBXARRHUSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-26(2)13-12-24-22-15-18(25-21-11-7-17(23)14-20(21)22)8-4-16-5-9-19(27-3)10-6-16/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)/b8-4+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 381.91 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 141327069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).