N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide

C20H21N3O5 — CID 9374032

IUPACN'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C20H21N3O5/c1-12-6-5-7-13(2)19(12)27-11-18(25)23-22-17(24)10-16-20(26)21-14-8-3-4-9-15(14)28-16/h3-9,16H,10-11H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t16-/m1/s1
InChIKeySPVWJVUQVXTHDQ-MRXNPFEDSA-N
MW383.40 g/mol
LogP1.62
Rot. Bonds5

About N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide

N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide (PubChem CID 9374032) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide.

Molecular Properties

Compound NameN'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
PubChem CID9374032
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C20H21N3O5/c1-12-6-5-7-13(2)19(12)27-11-18(25)23-22-17(24)10-16-20(26)21-14-8-3-4-9-15(14)28-16/h3-9,16H,10-11H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t16-/m1/s1
InChIKeySPVWJVUQVXTHDQ-MRXNPFEDSA-N
XLogP1.62
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide with MolForge

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Related Compounds

2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918596
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]cyclohexanecarbohydrazide
CID 9327309
N-(6-methyl-2-pyridinyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769936
2-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]benzohydrazide
CID 9037782
1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea
CID 9187878
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
N-cyclohexyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42917506
1-(2-fluorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9278321
1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9317377
5-bromo-N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiophene-2-carbohydrazide
CID 9154710
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide?
The IUPAC name of N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide (CID 9374032) is N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide.
What is the SMILES notation for N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide?
The canonical SMILES for N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide is Cc1cccc(C)c1OCC(=O)NNC(=O)C[C@H]1Oc2ccccc2NC1=O.
What is the InChIKey of N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide?
The InChIKey is SPVWJVUQVXTHDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-6-5-7-13(2)19(12)27-11-18(25)23-22-17(24)10-16-20(26)21-14-8-3-4-9-15(14)28-16/h3-9,16H,10-11H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t16-/m1/s1.
What are the key properties of N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide?
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide has a molecular weight of 383.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide is sourced from PubChem (CID 9374032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).