N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide

C21H25N3O4 — CID 2204766

IUPACN-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)CCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H25N3O4/c1-15-10-16(2)12-18(11-15)28-14-21(27)24-23-20(26)9-8-19(25)22-13-17-6-4-3-5-7-17/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyGQESQARETNLLMG-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.93
Rot. Bonds8

About N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide

N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide (PubChem CID 2204766) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
PubChem CID2204766
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)CCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H25N3O4/c1-15-10-16(2)12-18(11-15)28-14-21(27)24-23-20(26)9-8-19(25)22-13-17-6-4-3-5-7-17/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyGQESQARETNLLMG-UHFFFAOYSA-N
XLogP1.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide (CID 2204766) is N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide is Cc1cc(C)cc(OCC(=O)NNC(=O)CCC(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
The InChIKey is GQESQARETNLLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-10-16(2)12-18(11-15)28-14-21(27)24-23-20(26)9-8-19(25)22-13-17-6-4-3-5-7-17/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide?
N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide has a molecular weight of 383.45 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 2204766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).