[4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone

C22H22ClN3O2 — CID 53020993

IUPAC[4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc2c(Nc3cccc(Cl)c3)cc(C(=O)N3CCCCC3)nc12
InChIInChI=1S/C22H22ClN3O2/c1-28-20-10-6-9-17-18(24-16-8-5-7-15(23)13-16)14-19(25-21(17)20)22(27)26-11-3-2-4-12-26/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25)
InChIKeyITRNRTFPIMWRKC-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.27
Rot. Bonds4

About [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone

[4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone (PubChem CID 53020993) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone
PubChem CID53020993
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name[4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc2c(Nc3cccc(Cl)c3)cc(C(=O)N3CCCCC3)nc12
InChIInChI=1S/C22H22ClN3O2/c1-28-20-10-6-9-17-18(24-16-8-5-7-15(23)13-16)14-19(25-21(17)20)22(27)26-11-3-2-4-12-26/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25)
InChIKeyITRNRTFPIMWRKC-UHFFFAOYSA-N
XLogP5.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-chloroanilino)-8-methoxyquinoline-2-carboxylate
CID 53113309
N-(3-chlorophenyl)-8-methoxy-2-methylquinolin-4-amine
CID 23880571
azepan-1-yl-[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]methanone
CID 109196793
[4-(4-bromo-2-methylanilino)-8-methoxyquinolin-2-yl]-thiomorpholin-4-ylmethanone
CID 53021019
[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181895
[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341728
8-methoxy-4-(methylamino)quinoline-2-carboxylic acid
CID 84626797
[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367097
azepan-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109196797
azepan-1-yl-[5-(4-chloro-2-methoxy-5-methylanilino)-2-pyridinyl]methanone
CID 109196845
[4-(3-chloroanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208151
N-(5-chloro-2-methylphenyl)-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109094861

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone (CID 53020993) is [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone is COc1cccc2c(Nc3cccc(Cl)c3)cc(C(=O)N3CCCCC3)nc12.
What is the InChIKey of [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is ITRNRTFPIMWRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-28-20-10-6-9-17-18(24-16-8-5-7-15(23)13-16)14-19(25-21(17)20)22(27)26-11-3-2-4-12-26/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25).
What are the key properties of [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone?
[4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 395.89 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloroanilino)-8-methoxyquinolin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 53020993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).