5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide

C22H22BrN3O4 — CID 56504146

IUPAC5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2ccc(COc3ccc(Br)cc3)o2)c(C)c1
InChIInChI=1S/C22H22BrN3O4/c1-14-3-9-19(15(2)11-14)24-12-21(27)25-26-22(28)20-10-8-18(30-20)13-29-17-6-4-16(23)5-7-17/h3-11,24H,12-13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNQTAZRWWPWDRIS-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.11
Rot. Bonds7

About 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide

5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide (PubChem CID 56504146) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide
PubChem CID56504146
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)c2ccc(COc3ccc(Br)cc3)o2)c(C)c1
InChIInChI=1S/C22H22BrN3O4/c1-14-3-9-19(15(2)11-14)24-12-21(27)25-26-22(28)20-10-8-18(30-20)13-29-17-6-4-16(23)5-7-17/h3-11,24H,12-13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNQTAZRWWPWDRIS-UHFFFAOYSA-N
XLogP4.11
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-bromophenoxy)methyl]-N-(2,5-dimethylphenyl)furan-2-carboxamide
CID 19413541
N'-[2-(2,4-dimethylanilino)acetyl]-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 134038858
N-(4-bromo-2-fluorophenyl)-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19413479
N'-[2-(2-methylphenyl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 18204877
N-(2-amino-2-methylpropyl)-5-[(4-bromophenoxy)methyl]furan-2-carboxamide;hydrochloride
CID 119628540
2-(2,4-dimethylanilino)-N'-[2-[4-(trifluoromethyl)phenoxy]acetyl]acetohydrazide
CID 56504019
N'-(4-methylbenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 7979169
2-(4-bromophenoxy)-N-(2,4-dimethylphenyl)acetamide
CID 874144
N-(3,4-dimethylphenyl)-5-[(4-methylphenoxy)methyl]furan-2-carboxamide
CID 18830628
2-(4-chlorophenyl)-N'-[2-(2,4-dimethylanilino)acetyl]acetohydrazide
CID 7923263
N'-(2-methoxyacetyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31466053
N-(2,4-dichlorophenyl)-5-[(4-methylphenoxy)methyl]furan-2-carboxamide
CID 18830642

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide (CID 56504146) is 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide is Cc1ccc(NCC(=O)NNC(=O)c2ccc(COc3ccc(Br)cc3)o2)c(C)c1.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide?
The InChIKey is NQTAZRWWPWDRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-14-3-9-19(15(2)11-14)24-12-21(27)25-26-22(28)20-10-8-18(30-20)13-29-17-6-4-16(23)5-7-17/h3-11,24H,12-13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide?
5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide has a molecular weight of 472.34 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-N'-[2-(2,4-dimethylanilino)acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 56504146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).