N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

C20H22BrN3O4 — CID 135717378

IUPACN-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)N/N=C/c2cc(Br)ccc2O)C(C)C)cc1
InChIInChI=1S/C20H22BrN3O4/c1-12(2)18(23-19(26)13-4-7-16(28-3)8-5-13)20(27)24-22-11-14-10-15(21)6-9-17(14)25/h4-12,18,25H,1-3H3,(H,23,26)(H,24,27)/b22-11+
InChIKeyICVKBVUYXNWYCD-SSDVNMTOSA-N
MW448.32 g/mol
LogP3.07
Rot. Bonds7

About N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 135717378) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID135717378
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC NameN-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)N/N=C/c2cc(Br)ccc2O)C(C)C)cc1
InChIInChI=1S/C20H22BrN3O4/c1-12(2)18(23-19(26)13-4-7-16(28-3)8-5-13)20(27)24-22-11-14-10-15(21)6-9-17(14)25/h4-12,18,25H,1-3H3,(H,23,26)(H,24,27)/b22-11+
InChIKeyICVKBVUYXNWYCD-SSDVNMTOSA-N
XLogP3.07
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3360795
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637
N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3990603
N-[1-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3981650
N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methoxybenzamide
CID 5178952
N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135590325
N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3356682
N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 4642275
4-bromo-N-[1-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 71833539
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(difluoromethoxy)benzamide
CID 142499229
N-[(2R)-1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 129439224
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4532278

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 135717378) is N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C(=O)N/N=C/c2cc(Br)ccc2O)C(C)C)cc1.
What is the InChIKey of N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is ICVKBVUYXNWYCD-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-12(2)18(23-19(26)13-4-7-16(28-3)8-5-13)20(27)24-22-11-14-10-15(21)6-9-17(14)25/h4-12,18,25H,1-3H3,(H,23,26)(H,24,27)/b22-11+.
What are the key properties of N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 448.32 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 135717378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).