2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide

C28H27Cl2N3O2 — CID 24961826

IUPAC2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide
SMILESCC(C)(C)c1ccc(NCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C28H27Cl2N3O2/c1-28(2,3)17-10-12-18(13-11-17)32-16-24(34)33-25(19-7-4-5-9-22(19)29)21-15-23(30)20-8-6-14-31-26(20)27(21)35/h4-15,25,32,35H,16H2,1-3H3,(H,33,34)
InChIKeyTWZYTRFBYPLPFH-UHFFFAOYSA-N
MW508.45 g/mol
LogP6.86
Rot. Bonds6

About 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide

2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide (PubChem CID 24961826) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide
PubChem CID24961826
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC Name2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide
SMILESCC(C)(C)c1ccc(NCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C28H27Cl2N3O2/c1-28(2,3)17-10-12-18(13-11-17)32-16-24(34)33-25(19-7-4-5-9-22(19)29)21-15-23(30)20-8-6-14-31-26(20)27(21)35/h4-15,25,32,35H,16H2,1-3H3,(H,33,34)
InChIKeyTWZYTRFBYPLPFH-UHFFFAOYSA-N
XLogP6.86
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide
CID 67171600
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-2-phenoxyacetamide
CID 161339041
N-[(2-chlorophenyl)-(8-hydroxy-5-methylquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 24957416
N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-2-ylmethyl]butanamide
CID 164865703
N-[(S)-(5-chloro-8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 40500663
N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenylmethyl]benzamide
CID 24958912
2-chloro-N-[(5-chloro-8-hydroxyquinolin-7-yl)-pyridin-3-ylmethyl]acetamide
CID 164865635
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]acetamide
CID 3136129
N-[(2-chloro-4-fluorophenyl)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide;N-[(2-chloro-6-fluorophenyl)-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 159332913
N-[1,3-benzodioxol-4-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 67171329
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3-methylthiophen-2-yl)methyl]-2-phenylacetamide
CID 67171823
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-oxochromen-3-yl)methyl]-2-phenoxyacetamide
CID 67171298

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide (CID 24961826) is 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide is CC(C)(C)c1ccc(NCC(=O)NC(c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)cc1.
What is the InChIKey of 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide?
The InChIKey is TWZYTRFBYPLPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c1-28(2,3)17-10-12-18(13-11-17)32-16-24(34)33-25(19-7-4-5-9-22(19)29)21-15-23(30)20-8-6-14-31-26(20)27(21)35/h4-15,25,32,35H,16H2,1-3H3,(H,33,34).
What are the key properties of 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide?
2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide has a molecular weight of 508.45 g/mol, XLogP of 6.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylanilino)-N-[(5-chloro-8-hydroxyquinolin-7-yl)-(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 24961826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).