4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide

C21H21BrN4O5 — CID 55497012

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide
SMILESCOc1ccc(NCC(=O)NNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C21H21BrN4O5/c1-31-15-7-5-14(6-8-15)23-12-19(28)25-24-18(27)3-2-10-26-20(29)16-9-4-13(22)11-17(16)21(26)30/h4-9,11,23H,2-3,10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyCBMDMTFYFUHGFI-UHFFFAOYSA-N
MW489.33 g/mol
LogP2.09
Rot. Bonds8

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide (PubChem CID 55497012) has the molecular formula C21H21BrN4O5 and a molecular weight of 489.33 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide
PubChem CID55497012
Molecular FormulaC21H21BrN4O5
Molecular Weight489.33 g/mol
Exact Mass488.07
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide
SMILESCOc1ccc(NCC(=O)NNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C21H21BrN4O5/c1-31-15-7-5-14(6-8-15)23-12-19(28)25-24-18(27)3-2-10-26-20(29)16-9-4-13(22)11-17(16)21(26)30/h4-9,11,23H,2-3,10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyCBMDMTFYFUHGFI-UHFFFAOYSA-N
XLogP2.09
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide
CID 30436437
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916233
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
CID 55395254
N'-[2-(4-bromophenyl)sulfanylacetyl]-2-(4-methoxyanilino)acetohydrazide
CID 55350905
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 30439511
methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 26705037
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933151
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide (CID 55497012) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide is COc1ccc(NCC(=O)NNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide?
The InChIKey is CBMDMTFYFUHGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O5/c1-31-15-7-5-14(6-8-15)23-12-19(28)25-24-18(27)3-2-10-26-20(29)16-9-4-13(22)11-17(16)21(26)30/h4-9,11,23H,2-3,10,12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide has a molecular weight of 489.33 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide is sourced from PubChem (CID 55497012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).