4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C22H26ClN3O4 — CID 24546343

IUPAC4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H26ClN3O4/c1-13(2)19(24-21(28)16-8-10-17(23)11-9-16)22(29)26-25-18(27)12-30-20-14(3)6-5-7-15(20)4/h5-11,13,19H,12H2,1-4H3,(H,24,28)(H,25,27)(H,26,29)/t19-/m0/s1
InChIKeyOABQHJUDHPKDAW-IBGZPJMESA-N
MW431.92 g/mol
LogP2.94
Rot. Bonds7

About 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 24546343) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID24546343
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C22H26ClN3O4/c1-13(2)19(24-21(28)16-8-10-17(23)11-9-16)22(29)26-25-18(27)12-30-20-14(3)6-5-7-15(20)4/h5-11,13,19H,12H2,1-4H3,(H,24,28)(H,25,27)(H,26,29)/t19-/m0/s1
InChIKeyOABQHJUDHPKDAW-IBGZPJMESA-N
XLogP2.94
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.94
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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Related Compounds

4-chloro-N-[2-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]benzamide
CID 24634664
N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55341774
methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 40938621
N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55943153
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
4-chloro-N-[1-(3-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 111429014
N-[(2S)-3-methyl-1-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 9469812
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
N-[1-(4-chlorophenyl)ethylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 909276
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056
4-chloro-N-[(2S)-1-[2-(1H-indole-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30146293
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 2210337

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 24546343) is 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1cccc(C)c1OCC(=O)NNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is OABQHJUDHPKDAW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-13(2)19(24-21(28)16-8-10-17(23)11-9-16)22(29)26-25-18(27)12-30-20-14(3)6-5-7-15(20)4/h5-11,13,19H,12H2,1-4H3,(H,24,28)(H,25,27)(H,26,29)/t19-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 431.92 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24546343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).