3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide

C27H26ClN3O2 — CID 24956953

IUPAC3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C(N)=O)c4)cc3c2OCCCN)c1
InChIInChI=1S/C27H26ClN3O2/c1-16-9-17(2)11-20(10-16)23-15-31-25-14-24(28)21(13-22(25)26(23)33-8-4-7-29)18-5-3-6-19(12-18)27(30)32/h3,5-6,9-15H,4,7-8,29H2,1-2H3,(H2,30,32)
InChIKeyUDERHFYYVOINTD-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.67
Rot. Bonds7

About 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide

3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide (PubChem CID 24956953) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide.

Molecular Properties

Compound Name3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide
PubChem CID24956953
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide
SMILESCc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C(N)=O)c4)cc3c2OCCCN)c1
InChIInChI=1S/C27H26ClN3O2/c1-16-9-17(2)11-20(10-16)23-15-31-25-14-24(28)21(13-22(25)26(23)33-8-4-7-29)18-5-3-6-19(12-18)27(30)32/h3,5-6,9-15H,4,7-8,29H2,1-2H3,(H2,30,32)
InChIKeyUDERHFYYVOINTD-UHFFFAOYSA-N
XLogP5.67
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.67
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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Related Compounds

N-[3-[7-chloro-3-(3,5-dimethylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-6-yl]phenyl]acetamide
CID 24956597
7-chloro-3-(3,5-dimethylphenyl)-6-(3-methylphenyl)-4-(2-piperidin-2-ylethoxy)quinoline
CID 143661136
3-[4-[2-(azetidin-2-yl)ethoxy]-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzaldehyde
CID 24955159
3-(2,5-dimethyl-3-pyridinyl)benzamide
CID 90320998
[3-[7-chloro-6-(3-methylphenyl)-4-(2-piperidin-2-ylethoxy)quinolin-3-yl]phenyl]methanol
CID 143661146
7-chloro-6-(2-chloro-4-pyridinyl)-3-(3,5-dimethylphenyl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinoline
CID 24951955
3-(2-methyl-3-pyridinyl)benzamide
CID 90167933
3-(5-chloro-2-pyridinyl)benzamide
CID 91358917
3,4,5-tris(3-aminopropoxy)benzamide
CID 69015345
4-(3-aminopropoxymethyl)-3-chlorobenzamide
CID 102668854
3-(5-ethyl-3-methyl-2-pyridinyl)benzamide
CID 143772061
4-[3-(2-chloroethoxy)phenyl]-3-methylbenzamide
CID 58276768

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide?
The IUPAC name of 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide (CID 24956953) is 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide.
What is the SMILES notation for 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide?
The canonical SMILES for 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide is Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(C(N)=O)c4)cc3c2OCCCN)c1.
What is the InChIKey of 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide?
The InChIKey is UDERHFYYVOINTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-16-9-17(2)11-20(10-16)23-15-31-25-14-24(28)21(13-22(25)26(23)33-8-4-7-29)18-5-3-6-19(12-18)27(30)32/h3,5-6,9-15H,4,7-8,29H2,1-2H3,(H2,30,32).
What are the key properties of 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide?
3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide has a molecular weight of 459.98 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]benzamide is sourced from PubChem (CID 24956953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).