N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

C22H23BrCl2N4O5 — CID 126160602

IUPACN'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2cccc(Cl)c2Cl)c(OC)c1
InChIInChI=1S/C22H23BrCl2N4O5/c1-4-12(2)27-21(31)22(32)29-26-10-13-8-14(23)20(17(9-13)33-3)34-11-18(30)28-16-7-5-6-15(24)19(16)25/h5-10,12H,4,11H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)/b26-10-/t12-/m0/s1
InChIKeyGRQGGOSSEBOOBF-MZHZBVLSSA-N
MW574.26 g/mol
LogP4.15
Rot. Bonds9

About N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (PubChem CID 126160602) has the molecular formula C22H23BrCl2N4O5 and a molecular weight of 574.26 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
PubChem CID126160602
Molecular FormulaC22H23BrCl2N4O5
Molecular Weight574.26 g/mol
Exact Mass572.02
IUPAC NameN'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2cccc(Cl)c2Cl)c(OC)c1
InChIInChI=1S/C22H23BrCl2N4O5/c1-4-12(2)27-21(31)22(32)29-26-10-13-8-14(23)20(17(9-13)33-3)34-11-18(30)28-16-7-5-6-15(24)19(16)25/h5-10,12H,4,11H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)/b26-10-/t12-/m0/s1
InChIKeyGRQGGOSSEBOOBF-MZHZBVLSSA-N
XLogP4.15
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.26
LogP ≤ 54.15
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)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126173187
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126176715
N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126180498
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126261129
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126262313
N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126167969
2-[4-[(Z)-[[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 8989926
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126160483
N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 5225959
N'-[(Z)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126177284
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126175404
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126179122

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (CID 126160602) is N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is CC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2cccc(Cl)c2Cl)c(OC)c1.
What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The InChIKey is GRQGGOSSEBOOBF-MZHZBVLSSA-N. The full InChI is InChI=1S/C22H23BrCl2N4O5/c1-4-12(2)27-21(31)22(32)29-26-10-13-8-14(23)20(17(9-13)33-3)34-11-18(30)28-16-7-5-6-15(24)19(16)25/h5-10,12H,4,11H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)/b26-10-/t12-/m0/s1.
What are the key properties of N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide has a molecular weight of 574.26 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is sourced from PubChem (CID 126160602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).