N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

C19H20BrN3O5 — CID 3268350

IUPACN-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C19H20BrN3O5/c1-27-14-5-3-13(4-6-14)19(26)21-8-7-17(24)23-22-11-12-9-15(20)18(25)16(10-12)28-2/h3-6,9-11,25H,7-8H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyJBCXISFTSCUOLS-UHFFFAOYSA-N
MW450.29 g/mol
LogP2.44
Rot. Bonds8

About N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (PubChem CID 3268350) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
PubChem CID3268350
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC NameN-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)cc1
InChIInChI=1S/C19H20BrN3O5/c1-27-14-5-3-13(4-6-14)19(26)21-8-7-17(24)23-22-11-12-9-15(20)18(25)16(10-12)28-2/h3-6,9-11,25H,7-8H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyJBCXISFTSCUOLS-UHFFFAOYSA-N
XLogP2.44
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[3-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 5000295
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 3310576
methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 4536340
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N-[3-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 5003395
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
4-methoxy-N-[3-[2-[(4-methylphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3970105
methyl 2-[2-methoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 3532553
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (CID 3268350) is N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCC(=O)NN=Cc2cc(Br)c(O)c(OC)c2)cc1.
What is the InChIKey of N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
The InChIKey is JBCXISFTSCUOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5/c1-27-14-5-3-13(4-6-14)19(26)21-8-7-17(24)23-22-11-12-9-15(20)18(25)16(10-12)28-2/h3-6,9-11,25H,7-8H2,1-2H3,(H,21,26)(H,23,24).
What are the key properties of N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide has a molecular weight of 450.29 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is sourced from PubChem (CID 3268350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).