4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide

C28H28BrN3O5 — CID 171352820

IUPAC4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide
SMILESCc1cc(C(=O)c2cccc(Br)c2)ccc1OCC(=O)NNC(=O)C1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C28H28BrN3O5/c1-19-14-22(27(34)21-8-5-9-23(29)15-21)10-11-24(19)37-18-26(33)30-31-28(35)25-17-32(12-13-36-25)16-20-6-3-2-4-7-20/h2-11,14-15,25H,12-13,16-18H2,1H3,(H,30,33)(H,31,35)
InChIKeyONISOZSPRKSBMA-UHFFFAOYSA-N
MW566.45 g/mol
LogP3.42
Rot. Bonds8

About 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide

4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide (PubChem CID 171352820) has the molecular formula C28H28BrN3O5 and a molecular weight of 566.45 g/mol. Its IUPAC name is 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide.

Molecular Properties

Compound Name4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide
PubChem CID171352820
Molecular FormulaC28H28BrN3O5
Molecular Weight566.45 g/mol
Exact Mass565.12
IUPAC Name4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide
SMILESCc1cc(C(=O)c2cccc(Br)c2)ccc1OCC(=O)NNC(=O)C1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C28H28BrN3O5/c1-19-14-22(27(34)21-8-5-9-23(29)15-21)10-11-24(19)37-18-26(33)30-31-28(35)25-17-32(12-13-36-25)16-20-6-3-2-4-7-20/h2-11,14-15,25H,12-13,16-18H2,1H3,(H,30,33)(H,31,35)
InChIKeyONISOZSPRKSBMA-UHFFFAOYSA-N
XLogP3.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide?
The IUPAC name of 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide (CID 171352820) is 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide.
What is the SMILES notation for 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide?
The canonical SMILES for 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide is Cc1cc(C(=O)c2cccc(Br)c2)ccc1OCC(=O)NNC(=O)C1CN(Cc2ccccc2)CCO1.
What is the InChIKey of 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide?
The InChIKey is ONISOZSPRKSBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O5/c1-19-14-22(27(34)21-8-5-9-23(29)15-21)10-11-24(19)37-18-26(33)30-31-28(35)25-17-32(12-13-36-25)16-20-6-3-2-4-7-20/h2-11,14-15,25H,12-13,16-18H2,1H3,(H,30,33)(H,31,35).
What are the key properties of 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide?
4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide has a molecular weight of 566.45 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-[2-[4-(3-bromobenzoyl)-2-methylphenoxy]acetyl]morpholine-2-carbohydrazide is sourced from PubChem (CID 171352820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).