2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline

C30H32ClN3O — CID 89271599

IUPAC2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccccc4N)cc3c2OCCC2CCCCN2)c1
InChIInChI=1S/C30H32ClN3O/c1-19-13-20(2)15-21(14-19)26-18-34-29-17-27(31)24(23-8-3-4-9-28(23)32)16-25(29)30(26)35-12-10-22-7-5-6-11-33-22/h3-4,8-9,13-18,22,33H,5-7,10-12,32H2,1-2H3
InChIKeyBEWNAIKKWMWUOI-UHFFFAOYSA-N
MW486.06 g/mol
LogP7.33
Rot. Bonds6

About 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline

2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline (PubChem CID 89271599) has the molecular formula C30H32ClN3O and a molecular weight of 486.06 g/mol. Its IUPAC name is 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline.

Molecular Properties

Compound Name2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline
PubChem CID89271599
Molecular FormulaC30H32ClN3O
Molecular Weight486.06 g/mol
Exact Mass485.22
IUPAC Name2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccccc4N)cc3c2OCCC2CCCCN2)c1
InChIInChI=1S/C30H32ClN3O/c1-19-13-20(2)15-21(14-19)26-18-34-29-17-27(31)24(23-8-3-4-9-28(23)32)16-25(29)30(26)35-12-10-22-7-5-6-11-33-22/h3-4,8-9,13-18,22,33H,5-7,10-12,32H2,1-2H3
InChIKeyBEWNAIKKWMWUOI-UHFFFAOYSA-N
XLogP7.33
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-(3,5-dimethylphenyl)-6-(3-methylphenyl)-4-(2-piperidin-2-ylethoxy)quinoline
CID 143661136
5-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]pyridin-2-amine
CID 75965988
7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2S)-piperidin-2-yl]ethoxy]-6-pyridin-3-ylquinoline
CID 24953384
7-chloro-6-(2-chloro-4-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
CID 24951955
4-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]benzonitrile
CID 24955522
N-[3-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]phenyl]acetamide
CID 24956597
[3-[7-chloro-6-(3-methylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-3-yl]phenyl]methanol
CID 143661146
3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde
CID 24955159
7-chloro-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]-N-pyrimidin-4-ylquinoline-6-carboxamide
CID 54584354
3,6-bis(4-fluorophenyl)-4-(2-piperidin-2-ylethoxy)quinoline
CID 74372586
6-(6-methoxy-3-pyridinyl)-3-phenyl-4-(2-piperidin-2-ylethoxy)quinoline
CID 24955160
phenyl-[4-[3-phenyl-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]phenyl]methanone
CID 24955158

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline?
The IUPAC name of 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline (CID 89271599) is 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline.
What is the SMILES notation for 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline?
The canonical SMILES for 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4ccccc4N)cc3c2OCCC2CCCCN2)c1.
What is the InChIKey of 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline?
The InChIKey is BEWNAIKKWMWUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O/c1-19-13-20(2)15-21(14-19)26-18-34-29-17-27(31)24(23-8-3-4-9-28(23)32)16-25(29)30(26)35-12-10-22-7-5-6-11-33-22/h3-4,8-9,13-18,22,33H,5-7,10-12,32H2,1-2H3.
What are the key properties of 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline?
2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline has a molecular weight of 486.06 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]aniline is sourced from PubChem (CID 89271599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).