N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide

C22H17BrCl3N3O3 — CID 4319773

IUPACN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2cccnc2Cl)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17BrCl3N3O3/c1-2-31-19-8-14(11-28-29-22(30)16-4-3-7-27-21(16)26)17(23)10-20(19)32-12-13-5-6-15(24)9-18(13)25/h3-11H,2,12H2,1H3,(H,29,30)
InChIKeyGJTDBAUKYCDMLJ-UHFFFAOYSA-N
MW557.66 g/mol
LogP6.55
Rot. Bonds8

About N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide (PubChem CID 4319773) has the molecular formula C22H17BrCl3N3O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
PubChem CID4319773
Molecular FormulaC22H17BrCl3N3O3
Molecular Weight557.66 g/mol
Exact Mass554.95
IUPAC NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2cccnc2Cl)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17BrCl3N3O3/c1-2-31-19-8-14(11-28-29-22(30)16-4-3-7-27-21(16)26)17(23)10-20(19)32-12-13-5-6-15(24)9-18(13)25/h3-11H,2,12H2,1H3,(H,29,30)
InChIKeyGJTDBAUKYCDMLJ-UHFFFAOYSA-N
XLogP6.55
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378512
2-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-3-carboxamide
CID 3992862
N-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 3948265
2-chloro-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135821657
2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 17245276
2-[5-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 5111841
2-bromo-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245231
5,7-dibromo-N-[(Z)-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376152
2-chloro-N-[(2,4-diethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 3933448
2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 17245478
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5024902
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 96867311

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide (CID 4319773) is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide is CCOc1cc(C=NNC(=O)c2cccnc2Cl)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
The InChIKey is GJTDBAUKYCDMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrCl3N3O3/c1-2-31-19-8-14(11-28-29-22(30)16-4-3-7-27-21(16)26)17(23)10-20(19)32-12-13-5-6-15(24)9-18(13)25/h3-11H,2,12H2,1H3,(H,29,30).
What are the key properties of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 4319773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).