4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide

C20H22ClN3O4 — CID 9470850

IUPAC4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)CCNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN3O4/c1-13-9-14(2)11-17(10-13)28-12-19(26)24-23-18(25)7-8-22-20(27)15-3-5-16(21)6-4-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyUVHDSPKARLULDY-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.30
Rot. Bonds7

About 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide

4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 9470850) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID9470850
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)CCNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN3O4/c1-13-9-14(2)11-17(10-13)28-12-19(26)24-23-18(25)7-8-22-20(27)15-3-5-16(21)6-4-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyUVHDSPKARLULDY-UHFFFAOYSA-N
XLogP2.30
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.30
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

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853731
N'-[2-(3,5-dimethylphenoxy)acetyl]-3,4-difluorobenzohydrazide
CID 30483036
4-chloro-N-[3-[2-(2-methylbenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 9220953
4-chloro-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 4795367
4-butoxy-N'-[2-(3,5-dimethylphenoxy)acetyl]benzohydrazide
CID 4936299
4-chloro-N-[3-(5-chloro-2-methylanilino)-3-oxopropyl]benzamide
CID 24647438
N'-[2-(3,5-dimethylphenoxy)acetyl]-4-phenylmethoxybenzohydrazide
CID 4933087
4-chloro-N-[3-(cyclopentylamino)-3-oxopropyl]benzamide
CID 9215115
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
N'-[2-(4-chlorophenoxy)acetyl]-3-methylbenzohydrazide
CID 732324
3,5-dichloro-N'-[2-(3,5-dimethylphenoxy)acetyl]-4-methoxybenzohydrazide
CID 9322281
methyl 2-[[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoyl]amino]acetate
CID 9049177

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide (CID 9470850) is 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide is Cc1cc(C)cc(OCC(=O)NNC(=O)CCNC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is UVHDSPKARLULDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-13-9-14(2)11-17(10-13)28-12-19(26)24-23-18(25)7-8-22-20(27)15-3-5-16(21)6-4-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 403.87 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 9470850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).