N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide

C25H21BrN4O4 — CID 6153387

IUPACN-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide
SMILESC=CCOc1cccc(/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C25H21BrN4O4/c1-2-14-34-20-7-5-6-17(15-20)16-27-30-25(33)24(32)29-22-9-4-3-8-21(22)23(31)28-19-12-10-18(26)11-13-19/h2-13,15-16H,1,14H2,(H,28,31)(H,29,32)(H,30,33)/b27-16-
InChIKeyDECFLCZZRCPIJJ-YUMHPJSZSA-N
MW521.37 g/mol
LogP4.36
Rot. Bonds8

About N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide

N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide (PubChem CID 6153387) has the molecular formula C25H21BrN4O4 and a molecular weight of 521.37 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide
PubChem CID6153387
Molecular FormulaC25H21BrN4O4
Molecular Weight521.37 g/mol
Exact Mass520.07
IUPAC NameN-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide
SMILESC=CCOc1cccc(/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C25H21BrN4O4/c1-2-14-34-20-7-5-6-17(15-20)16-27-30-25(33)24(32)29-22-9-4-3-8-21(22)23(31)28-19-12-10-18(26)11-13-19/h2-13,15-16H,1,14H2,(H,28,31)(H,29,32)(H,30,33)/b27-16-
InChIKeyDECFLCZZRCPIJJ-YUMHPJSZSA-N
XLogP4.36
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 54.36
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-N'-[(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4600648
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-bromophenyl)methylideneamino]oxamide
CID 6019349
N-(4-chlorophenyl)-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 6002264
N-(4-chlorophenyl)-N'-[(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 4068824
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 8932304
N-(4-bromophenyl)-N'-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19658870
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 4143510
2-hydroxy-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6876861
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5235607
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4583774
N-(2-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 94847089
N'-[(Z)-[3-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126178446

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide (CID 6153387) is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide is C=CCOc1cccc(/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide?
The InChIKey is DECFLCZZRCPIJJ-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H21BrN4O4/c1-2-14-34-20-7-5-6-17(15-20)16-27-30-25(33)24(32)29-22-9-4-3-8-21(22)23(31)28-19-12-10-18(26)11-13-19/h2-13,15-16H,1,14H2,(H,28,31)(H,29,32)(H,30,33)/b27-16-.
What are the key properties of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide?
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide has a molecular weight of 521.37 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 6153387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).