N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide

C25H23BrN4O6 — CID 4143510

IUPACN-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H23BrN4O6/c1-34-20-12-15(13-21(35-2)22(20)36-3)14-27-30-25(33)24(32)29-19-7-5-4-6-18(19)23(31)28-17-10-8-16(26)9-11-17/h4-14H,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyADYYPIRUIBVLEW-UHFFFAOYSA-N
MW555.39 g/mol
LogP3.82
Rot. Bonds8

About N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide

N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide (PubChem CID 4143510) has the molecular formula C25H23BrN4O6 and a molecular weight of 555.39 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
PubChem CID4143510
Molecular FormulaC25H23BrN4O6
Molecular Weight555.39 g/mol
Exact Mass554.08
IUPAC NameN-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H23BrN4O6/c1-34-20-12-15(13-21(35-2)22(20)36-3)14-27-30-25(33)24(32)29-19-7-5-4-6-18(19)23(31)28-17-10-8-16(26)9-11-17/h4-14H,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyADYYPIRUIBVLEW-UHFFFAOYSA-N
XLogP3.82
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.39
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-(3,4-dimethoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide
CID 92844365
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-bromophenyl)methylideneamino]oxamide
CID 6019349
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 5049729
N'-[(E)-(4-bromophenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 5334344
[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4610655
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 6153387
N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 6144716
[2-methoxy-4-[[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4249535
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4583774
methyl 4-[(Z)-[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
CID 92844354
N-(3,5-dimethylphenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 6108260
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide
CID 3644481

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide (CID 4143510) is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide is COc1cc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide?
The InChIKey is ADYYPIRUIBVLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O6/c1-34-20-12-15(13-21(35-2)22(20)36-3)14-27-30-25(33)24(32)29-19-7-5-4-6-18(19)23(31)28-17-10-8-16(26)9-11-17/h4-14H,1-3H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide?
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide has a molecular weight of 555.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 4143510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).