N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide

C18H22BrN3O4 — CID 2777716

IUPACN'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C(C)Br)c(-n2c(C)ccc2C)cc1OC
InChIInChI=1S/C18H22BrN3O4/c1-10-6-7-11(2)22(10)14-9-16(26-5)15(25-4)8-13(14)18(24)21-20-17(23)12(3)19/h6-9,12H,1-5H3,(H,20,23)(H,21,24)
InChIKeyCKWUBHFSOSTYJS-UHFFFAOYSA-N
MW424.30 g/mol
LogP2.66
Rot. Bonds5

About N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide

N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide (PubChem CID 2777716) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide
PubChem CID2777716
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC NameN'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C(C)Br)c(-n2c(C)ccc2C)cc1OC
InChIInChI=1S/C18H22BrN3O4/c1-10-6-7-11(2)22(10)14-9-16(26-5)15(25-4)8-13(14)18(24)21-20-17(23)12(3)19/h6-9,12H,1-5H3,(H,20,23)(H,21,24)
InChIKeyCKWUBHFSOSTYJS-UHFFFAOYSA-N
XLogP2.66
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2,4-dichlorobenzoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide
CID 4229039
methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
CID 2808808
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-2,4,5-trimethoxybenzohydrazide
CID 9343633
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 26821238
N'-[2-(2-fluorophenoxy)propanoyl]-1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
CID 55543848
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethoxybenzohydrazide
CID 8640532
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
N'-(5-bromo-2-methoxybenzoyl)-3,4-dimethoxybenzohydrazide
CID 17094413
5-bromo-N-(2,5-dimethylpyrrol-1-yl)-2-methoxybenzamide
CID 43822440
2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 62866207

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide?
The IUPAC name of N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide (CID 2777716) is N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide.
What is the SMILES notation for N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide?
The canonical SMILES for N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)C(C)Br)c(-n2c(C)ccc2C)cc1OC.
What is the InChIKey of N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide?
The InChIKey is CKWUBHFSOSTYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-10-6-7-11(2)22(10)14-9-16(26-5)15(25-4)8-13(14)18(24)21-20-17(23)12(3)19/h6-9,12H,1-5H3,(H,20,23)(H,21,24).
What are the key properties of N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide?
N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide has a molecular weight of 424.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide is sourced from PubChem (CID 2777716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).