N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide

C23H26Br2N4O5 — CID 126173187

IUPACN'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
SMILESCC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2ccc(Br)c(C)c2)c(OC)c1
InChIInChI=1S/C23H26Br2N4O5/c1-5-14(3)27-22(31)23(32)29-26-11-15-9-18(25)21(19(10-15)33-4)34-12-20(30)28-16-6-7-17(24)13(2)8-16/h6-11,14H,5,12H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)/b26-11-/t14-/m1/s1
InChIKeyGZTMNIBUEPWSNL-DINRCVPDSA-N
MW598.29 g/mol
LogP3.91
Rot. Bonds9

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

N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide (PubChem CID 126173187) has the molecular formula C23H26Br2N4O5 and a molecular weight of 598.29 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
PubChem CID126173187
Molecular FormulaC23H26Br2N4O5
Molecular Weight598.29 g/mol
Exact Mass596.03
IUPAC NameN'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
SMILESCC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2ccc(Br)c(C)c2)c(OC)c1
InChIInChI=1S/C23H26Br2N4O5/c1-5-14(3)27-22(31)23(32)29-26-11-15-9-18(25)21(19(10-15)33-4)34-12-20(30)28-16-6-7-17(24)13(2)8-16/h6-11,14H,5,12H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)/b26-11-/t14-/m1/s1
InChIKeyGZTMNIBUEPWSNL-DINRCVPDSA-N
XLogP3.91
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.29
LogP ≤ 53.91
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'}

Analyze N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126179122
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-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126165761
N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126160602
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126165444
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126261129
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126175404
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126176715
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126164981
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126255066
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126255065
N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126173004

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?
The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide (CID 126173187) is N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide is CC[C@@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2ccc(Br)c(C)c2)c(OC)c1.
What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?
The InChIKey is GZTMNIBUEPWSNL-DINRCVPDSA-N. The full InChI is InChI=1S/C23H26Br2N4O5/c1-5-14(3)27-22(31)23(32)29-26-11-15-9-18(25)21(19(10-15)33-4)34-12-20(30)28-16-6-7-17(24)13(2)8-16/h6-11,14H,5,12H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)/b26-11-/t14-/m1/s1.
What are the key properties of N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?
N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide has a molecular weight of 598.29 g/mol, XLogP of 3.91, 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-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide is sourced from PubChem (CID 126173187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).