N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide

C21H20BrN3O4 — CID 72537569

IUPACN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide
SMILESCOc1cc(C=NNC(=O)C(OC)c2cccc3ncccc23)cc(OC)c1Br
InChIInChI=1S/C21H20BrN3O4/c1-27-17-10-13(11-18(28-2)19(17)22)12-24-25-21(26)20(29-3)15-6-4-8-16-14(15)7-5-9-23-16/h4-12,20H,1-3H3,(H,25,26)
InChIKeyYWAKRPMWWLLQDG-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.85
Rot. Bonds7

About N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide

N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide (PubChem CID 72537569) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide
PubChem CID72537569
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide
SMILESCOc1cc(C=NNC(=O)C(OC)c2cccc3ncccc23)cc(OC)c1Br
InChIInChI=1S/C21H20BrN3O4/c1-27-17-10-13(11-18(28-2)19(17)22)12-24-25-21(26)20(29-3)15-6-4-8-16-14(15)7-5-9-23-16/h4-12,20H,1-3H3,(H,25,26)
InChIKeyYWAKRPMWWLLQDG-UHFFFAOYSA-N
XLogP3.85
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-2-quinolin-5-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68555578
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one
CID 147832578
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide
CID 72537608
4-bromo-3,5-dimethoxy-N-quinolin-5-ylbenzamide
CID 26706123
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
CID 72537601
N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-3-quinolin-5-ylpropanamide
CID 58273213
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 68551605
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379985
2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen
CID 143939286
(3-methoxy-4-pyridinyl)-quinolin-5-ylmethanol
CID 105066393
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide?
The IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide (CID 72537569) is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide.
What is the SMILES notation for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide?
The canonical SMILES for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide is COc1cc(C=NNC(=O)C(OC)c2cccc3ncccc23)cc(OC)c1Br.
What is the InChIKey of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide?
The InChIKey is YWAKRPMWWLLQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-27-17-10-13(11-18(28-2)19(17)22)12-24-25-21(26)20(29-3)15-6-4-8-16-14(15)7-5-9-23-16/h4-12,20H,1-3H3,(H,25,26).
What are the key properties of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide?
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide has a molecular weight of 458.31 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide is sourced from PubChem (CID 72537569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).