N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

C22H24BrClN4O4 — CID 126268636

IUPACN'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C22H24BrClN4O4/c1-4-14(3)26-21(30)22(31)28-25-11-15-9-16(23)6-8-19(15)32-12-20(29)27-17-7-5-13(2)18(24)10-17/h5-11,14H,4,12H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-11-/t14-/m0/s1
InChIKeyFBSXTLLWYXWPER-MVJNIROCSA-N
MW523.82 g/mol
LogP3.79
Rot. Bonds8

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

N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (PubChem CID 126268636) has the molecular formula C22H24BrClN4O4 and a molecular weight of 523.82 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
PubChem CID126268636
Molecular FormulaC22H24BrClN4O4
Molecular Weight523.82 g/mol
Exact Mass522.07
IUPAC NameN'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C22H24BrClN4O4/c1-4-14(3)26-21(30)22(31)28-25-11-15-9-16(23)6-8-19(15)32-12-20(29)27-17-7-5-13(2)18(24)10-17/h5-11,14H,4,12H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-11-/t14-/m0/s1
InChIKeyFBSXTLLWYXWPER-MVJNIROCSA-N
XLogP3.79
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.82
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126274900
N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126180498
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126182516
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126275389
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126166689
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 8990216
N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159863
N-[(2R)-butan-2-yl]-N'-[(Z)-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126257777
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)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 126274039

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (CID 126268636) is N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.
What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is CC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The InChIKey is FBSXTLLWYXWPER-MVJNIROCSA-N. The full InChI is InChI=1S/C22H24BrClN4O4/c1-4-14(3)26-21(30)22(31)28-25-11-15-9-16(23)6-8-19(15)32-12-20(29)27-17-7-5-13(2)18(24)10-17/h5-11,14H,4,12H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-11-/t14-/m0/s1.
What are the key properties of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide has a molecular weight of 523.82 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is sourced from PubChem (CID 126268636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).