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

C18H18BrN3O5 — CID 135679232

IUPACN-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(O)c(Br)c2)cc1OC
InChIInChI=1S/C18H18BrN3O5/c1-26-15-6-4-12(8-16(15)27-2)18(25)20-10-17(24)22-21-9-11-3-5-14(23)13(19)7-11/h3-9,23H,10H2,1-2H3,(H,20,25)(H,22,24)/b21-9+
InChIKeyFSHLZVXQYHCYER-ZVBGSRNCSA-N
MW436.26 g/mol
LogP2.05
Rot. Bonds7

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

N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 135679232) has the molecular formula C18H18BrN3O5 and a molecular weight of 436.26 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID135679232
Molecular FormulaC18H18BrN3O5
Molecular Weight436.26 g/mol
Exact Mass435.04
IUPAC NameN-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(O)c(Br)c2)cc1OC
InChIInChI=1S/C18H18BrN3O5/c1-26-15-6-4-12(8-16(15)27-2)18(25)20-10-17(24)22-21-9-11-3-5-14(23)13(19)7-11/h3-9,23H,10H2,1-2H3,(H,20,25)(H,22,24)/b21-9+
InChIKeyFSHLZVXQYHCYER-ZVBGSRNCSA-N
XLogP2.05
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 52.05
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

methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6041109
N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6092100
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190
N-[2-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135842048
4-chloro-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5061249
3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4023456
4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3470815
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
N-[2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3976369

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 135679232) is N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(O)c(Br)c2)cc1OC.
What is the InChIKey of N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is FSHLZVXQYHCYER-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18BrN3O5/c1-26-15-6-4-12(8-16(15)27-2)18(25)20-10-17(24)22-21-9-11-3-5-14(23)13(19)7-11/h3-9,23H,10H2,1-2H3,(H,20,25)(H,22,24)/b21-9+.
What are the key properties of N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 436.26 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135679232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).