N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C21H22BrN3O4 — CID 40976909

IUPACN'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrN3O4/c22-17-7-3-16(4-8-17)14-29-18-9-5-15(6-10-18)12-24-25-21(27)20(26)23-13-19-2-1-11-28-19/h3-10,12,19H,1-2,11,13-14H2,(H,23,26)(H,25,27)/b24-12-/t19-/m0/s1
InChIKeyGBVPRNQXHCDOSB-BTMMFNIDSA-N
MW460.33 g/mol
LogP2.77
Rot. Bonds7

About N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 40976909) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID40976909
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC NameN'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrN3O4/c22-17-7-3-16(4-8-17)14-29-18-9-5-15(6-10-18)12-24-25-21(27)20(26)23-13-19-2-1-11-28-19/h3-10,12,19H,1-2,11,13-14H2,(H,23,26)(H,25,27)/b24-12-/t19-/m0/s1
InChIKeyGBVPRNQXHCDOSB-BTMMFNIDSA-N
XLogP2.77
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
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)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]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)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126269021
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
4-[(4-bromophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1226327
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94832447
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126273203
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8930313
N-cyclohexyl-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832321
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126256191
N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8988993
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832691
N-(4-methoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832842

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 40976909) is N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is O=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is GBVPRNQXHCDOSB-BTMMFNIDSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c22-17-7-3-16(4-8-17)14-29-18-9-5-15(6-10-18)12-24-25-21(27)20(26)23-13-19-2-1-11-28-19/h3-10,12,19H,1-2,11,13-14H2,(H,23,26)(H,25,27)/b24-12-/t19-/m0/s1.
What are the key properties of N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 460.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 40976909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).