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

C28H30BrN3O5 — CID 5218424

IUPACN-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)NN=Cc2cc(Br)c(OCc3ccccc3)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C28H30BrN3O5/c1-18(2)25(31-27(33)21-10-12-22(35-3)13-11-21)28(34)32-30-16-20-14-23(29)26(24(15-20)36-4)37-17-19-8-6-5-7-9-19/h5-16,18,25H,17H2,1-4H3,(H,31,33)(H,32,34)
InChIKeySPLSGZZRFXOQSM-UHFFFAOYSA-N
MW568.47 g/mol
LogP4.95
Rot. Bonds11

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

N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 5218424) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID5218424
Molecular FormulaC28H30BrN3O5
Molecular Weight568.47 g/mol
Exact Mass567.14
IUPAC NameN-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)NN=Cc2cc(Br)c(OCc3ccccc3)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C28H30BrN3O5/c1-18(2)25(31-27(33)21-10-12-22(35-3)13-11-21)28(34)32-30-16-20-14-23(29)26(24(15-20)36-4)37-17-19-8-6-5-7-9-19/h5-16,18,25H,17H2,1-4H3,(H,31,33)(H,32,34)
InChIKeySPLSGZZRFXOQSM-UHFFFAOYSA-N
XLogP4.95
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3657472
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
CID 3661870
4-methoxy-N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3300933
N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3977241
N-[1-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 4017793
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
3,4-dichloro-N-[1-[2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3615868
N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 3520007
N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3708079
N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 4637319
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3525796
N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4034931

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 5218424) is N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C(=O)NN=Cc2cc(Br)c(OCc3ccccc3)c(OC)c2)C(C)C)cc1.
What is the InChIKey of N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is SPLSGZZRFXOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-18(2)25(31-27(33)21-10-12-22(35-3)13-11-21)28(34)32-30-16-20-14-23(29)26(24(15-20)36-4)37-17-19-8-6-5-7-9-19/h5-16,18,25H,17H2,1-4H3,(H,31,33)(H,32,34).
What are the key properties of N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 568.47 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 5218424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).