N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C18H18BrN3O4 — CID 6868765

IUPACN-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C18H18BrN3O4/c1-25-15-7-6-13(9-16(15)26-2)18(24)20-11-17(23)22-21-10-12-4-3-5-14(19)8-12/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)/b21-10+
InChIKeyCOVJIETYAZWWNY-UFFVCSGVSA-N
MW420.26 g/mol
LogP2.35
Rot. Bonds7

About N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 6868765) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID6868765
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC NameN-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C18H18BrN3O4/c1-25-15-7-6-13(9-16(15)26-2)18(24)20-11-17(23)22-21-10-12-4-3-5-14(19)8-12/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)/b21-10+
InChIKeyCOVJIETYAZWWNY-UFFVCSGVSA-N
XLogP2.35
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 6868765) is N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(Br)c2)cc1OC.
What is the InChIKey of N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is COVJIETYAZWWNY-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-25-15-7-6-13(9-16(15)26-2)18(24)20-11-17(23)22-21-10-12-4-3-5-14(19)8-12/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)/b21-10+.
What are the key properties of N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 420.26 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 6868765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).