N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide

C21H22BrN3O3 — CID 69296109

IUPACN'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide
SMILESCCc1c(OC)cccc1C(=O)NN(C(=O)c1cccc(Br)c1)C(C)(C)C#N
InChIInChI=1S/C21H22BrN3O3/c1-5-16-17(10-7-11-18(16)28-4)19(26)24-25(21(2,3)13-23)20(27)14-8-6-9-15(22)12-14/h6-12H,5H2,1-4H3,(H,24,26)
InChIKeyDOEHQFINDSGATG-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.11
Rot. Bonds5

About N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide

N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide (PubChem CID 69296109) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide
PubChem CID69296109
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC NameN'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide
SMILESCCc1c(OC)cccc1C(=O)NN(C(=O)c1cccc(Br)c1)C(C)(C)C#N
InChIInChI=1S/C21H22BrN3O3/c1-5-16-17(10-7-11-18(16)28-4)19(26)24-25(21(2,3)13-23)20(27)14-8-6-9-15(22)12-14/h6-12H,5H2,1-4H3,(H,24,26)
InChIKeyDOEHQFINDSGATG-UHFFFAOYSA-N
XLogP4.11
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanopropan-2-yl)-N'-(2-ethyl-3-methoxybenzoyl)-3,5-dimethoxy-4-methylbenzohydrazide
CID 69298525
N-(3-bromobenzoyl)-N'-tert-butyl-2-ethyl-3-methoxybenzohydrazide
CID 122552961
N'-(3,5-dimethylbenzoyl)-2-ethyl-3-methoxy-N'-(1-methoxy-2-methylpropan-2-yl)benzohydrazide
CID 59838665
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66764183
N'-(3,5-dimethylbenzoyl)-2-ethyl-N'-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzohydrazide;[2-[(3,5-dimethylbenzoyl)-[(2-ethyl-3-methoxybenzoyl)amino]amino]-2-methylpropyl] acetate
CID 162146004
N'-benzoyl-N'-(2-cyanopropan-2-yl)benzohydrazide
CID 14280571
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66558029
N'-benzoyl-N'-tert-butyl-2-methoxybenzohydrazide
CID 23164410
N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide
CID 10367935
N'-[[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide
CID 77399976
N'-tert-butyl-N'-(3,4-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 22400604
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 7718898

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide?
The IUPAC name of N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide (CID 69296109) is N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide.
What is the SMILES notation for N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide?
The canonical SMILES for N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide is CCc1c(OC)cccc1C(=O)NN(C(=O)c1cccc(Br)c1)C(C)(C)C#N.
What is the InChIKey of N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide?
The InChIKey is DOEHQFINDSGATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-5-16-17(10-7-11-18(16)28-4)19(26)24-25(21(2,3)13-23)20(27)14-8-6-9-15(22)12-14/h6-12H,5H2,1-4H3,(H,24,26).
What are the key properties of N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide?
N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide has a molecular weight of 444.33 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide is sourced from PubChem (CID 69296109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).