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

C27H27BrClN3O4 — CID 3661870

IUPACN-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
SMILESCOc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C27H27BrClN3O4/c1-17(2)24(31-26(33)20-10-7-11-21(29)14-20)27(34)32-30-15-19-12-22(28)25(23(13-19)35-3)36-16-18-8-5-4-6-9-18/h4-15,17,24H,16H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyBDWIAEYMKVOLHZ-UHFFFAOYSA-N
MW572.89 g/mol
LogP5.59
Rot. Bonds10

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

N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide (PubChem CID 3661870) has the molecular formula C27H27BrClN3O4 and a molecular weight of 572.89 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
PubChem CID3661870
Molecular FormulaC27H27BrClN3O4
Molecular Weight572.89 g/mol
Exact Mass571.09
IUPAC NameN-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
SMILESCOc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C27H27BrClN3O4/c1-17(2)24(31-26(33)20-10-7-11-21(29)14-20)27(34)32-30-15-19-12-22(28)25(23(13-19)35-3)36-16-18-8-5-4-6-9-18/h4-15,17,24H,16H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyBDWIAEYMKVOLHZ-UHFFFAOYSA-N
XLogP5.59
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.89
LogP ≤ 55.59
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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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]-4-methoxybenzamide
CID 5218424
ethyl 2-[2-bromo-4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3312045
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
3,4-dichloro-N-[1-[2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3615868
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730
2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 5020773
N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 3520007
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3903766
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783

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]-3-chlorobenzamide?
The IUPAC name of N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide (CID 3661870) is N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide?
The canonical SMILES for N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide is COc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide?
The InChIKey is BDWIAEYMKVOLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN3O4/c1-17(2)24(31-26(33)20-10-7-11-21(29)14-20)27(34)32-30-15-19-12-22(28)25(23(13-19)35-3)36-16-18-8-5-4-6-9-18/h4-15,17,24H,16H2,1-3H3,(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]-3-chlorobenzamide?
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide has a molecular weight of 572.89 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-chlorobenzamide is sourced from PubChem (CID 3661870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).