N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C21H27BrN4O7 — CID 126273808

IUPACN'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C21H27BrN4O7/c1-30-17-10-14(11-24-25-21(29)20(28)23-12-15-3-2-6-32-15)9-16(22)19(17)33-13-18(27)26-4-7-31-8-5-26/h9-11,15H,2-8,12-13H2,1H3,(H,23,28)(H,25,29)/b24-11-/t15-/m0/s1
InChIKeyWRBLLENDAMMWFH-PGRIZOJTSA-N
MW527.37 g/mol
LogP0.44
Rot. Bonds8

About N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 126273808) has the molecular formula C21H27BrN4O7 and a molecular weight of 527.37 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID126273808
Molecular FormulaC21H27BrN4O7
Molecular Weight527.37 g/mol
Exact Mass526.11
IUPAC NameN'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C21H27BrN4O7/c1-30-17-10-14(11-24-25-21(29)20(28)23-12-15-3-2-6-32-15)9-16(22)19(17)33-13-18(27)26-4-7-31-8-5-26/h9-11,15H,2-8,12-13H2,1H3,(H,23,28)(H,25,29)/b24-11-/t15-/m0/s1
InChIKeyWRBLLENDAMMWFH-PGRIZOJTSA-N
XLogP0.44
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.37
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126161480
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126158702
N-[[(2S)-oxolan-2-yl]methyl]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 7031870
N'-[(Z)-[3-ethoxy-5-iodo-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126161018
N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126172251
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8990291
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126171413
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 135682773
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126256191
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126266827
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126167316
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126167315

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 126273808) is N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(Br)c1OCC(=O)N1CCOCC1.
What is the InChIKey of N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is WRBLLENDAMMWFH-PGRIZOJTSA-N. The full InChI is InChI=1S/C21H27BrN4O7/c1-30-17-10-14(11-24-25-21(29)20(28)23-12-15-3-2-6-32-15)9-16(22)19(17)33-13-18(27)26-4-7-31-8-5-26/h9-11,15H,2-8,12-13H2,1H3,(H,23,28)(H,25,29)/b24-11-/t15-/m0/s1.
What are the key properties of N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 527.37 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126273808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).