N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C22H21BrCl2N4O5 — CID 126163243

IUPACN'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESO=C(COc1ccc(Br)cc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21BrCl2N4O5/c23-14-3-4-19(34-12-20(30)28-17-8-15(24)7-16(25)9-17)13(6-14)10-27-29-22(32)21(31)26-11-18-2-1-5-33-18/h3-4,6-10,18H,1-2,5,11-12H2,(H,26,31)(H,28,30)(H,29,32)/b27-10-/t18-/m1/s1
InChIKeyHKLYHYOMXDBWFD-LEKNGJHVSA-N
MW572.24 g/mol
LogP3.52
Rot. Bonds8

About N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126163243) has the molecular formula C22H21BrCl2N4O5 and a molecular weight of 572.24 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID126163243
Molecular FormulaC22H21BrCl2N4O5
Molecular Weight572.24 g/mol
Exact Mass570.01
IUPAC NameN'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESO=C(COc1ccc(Br)cc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21BrCl2N4O5/c23-14-3-4-19(34-12-20(30)28-17-8-15(24)7-16(25)9-17)13(6-14)10-27-29-22(32)21(31)26-11-18-2-1-5-33-18/h3-4,6-10,18H,1-2,5,11-12H2,(H,26,31)(H,28,30)(H,29,32)/b27-10-/t18-/m1/s1
InChIKeyHKLYHYOMXDBWFD-LEKNGJHVSA-N
XLogP3.52
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.24
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271705
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271160
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126179179
N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8989312
N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126264885
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126256191
N'-[(Z)-[2-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126268961
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274693
N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126255062
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126266302
N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126182068
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126269021

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126163243) is N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is O=C(COc1ccc(Br)cc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is HKLYHYOMXDBWFD-LEKNGJHVSA-N. The full InChI is InChI=1S/C22H21BrCl2N4O5/c23-14-3-4-19(34-12-20(30)28-17-8-15(24)7-16(25)9-17)13(6-14)10-27-29-22(32)21(31)26-11-18-2-1-5-33-18/h3-4,6-10,18H,1-2,5,11-12H2,(H,26,31)(H,28,30)(H,29,32)/b27-10-/t18-/m1/s1.
What are the key properties of N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 572.24 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126163243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).