N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide

C21H22BrCl2N3O3 — CID 3887697

IUPACN-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
SMILESCCCCOc1ccc(Br)cc1C=NNC(=O)CCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22BrCl2N3O3/c1-2-3-10-30-19-7-5-16(22)11-15(19)13-26-27-20(28)8-9-25-21(29)14-4-6-17(23)18(24)12-14/h4-7,11-13H,2-3,8-10H2,1H3,(H,25,29)(H,27,28)
InChIKeyDEPZPMMWHFRBDK-UHFFFAOYSA-N
MW515.24 g/mol
LogP5.20
Rot. Bonds10

About N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide

N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide (PubChem CID 3887697) has the molecular formula C21H22BrCl2N3O3 and a molecular weight of 515.24 g/mol. Its IUPAC name is N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
PubChem CID3887697
Molecular FormulaC21H22BrCl2N3O3
Molecular Weight515.24 g/mol
Exact Mass513.02
IUPAC NameN-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
SMILESCCCCOc1ccc(Br)cc1C=NNC(=O)CCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22BrCl2N3O3/c1-2-3-10-30-19-7-5-16(22)11-15(19)13-26-27-20(28)8-9-25-21(29)14-4-6-17(23)18(24)12-14/h4-7,11-13H,2-3,8-10H2,1H3,(H,25,29)(H,27,28)
InChIKeyDEPZPMMWHFRBDK-UHFFFAOYSA-N
XLogP5.20
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.24
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
CID 135613435
3,4-dichloro-N-[3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 135716445
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124
N-[(5-bromo-2-hexoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 3367560
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4553619
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide
CID 19208092
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3284699
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide (CID 3887697) is N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide is CCCCOc1ccc(Br)cc1C=NNC(=O)CCNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
The InChIKey is DEPZPMMWHFRBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrCl2N3O3/c1-2-3-10-30-19-7-5-16(22)11-15(19)13-26-27-20(28)8-9-25-21(29)14-4-6-17(23)18(24)12-14/h4-7,11-13H,2-3,8-10H2,1H3,(H,25,29)(H,27,28).
What are the key properties of N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide?
N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide has a molecular weight of 515.24 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 3887697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).