[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

C17H20ClN3O5 — CID 7727549

IUPAC[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O5/c18-13-7-5-12(6-8-13)17(25)20-19-14(22)11-26-16(24)10-21-9-3-1-2-4-15(21)23/h5-8H,1-4,9-11H2,(H,19,22)(H,20,25)
InChIKeyUUPFFOXITBHYNG-UHFFFAOYSA-N
MW381.82 g/mol
LogP1.05
Rot. Bonds5

About [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727549) has the molecular formula C17H20ClN3O5 and a molecular weight of 381.82 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727549
Molecular FormulaC17H20ClN3O5
Molecular Weight381.82 g/mol
Exact Mass381.11
IUPAC Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O5/c18-13-7-5-12(6-8-13)17(25)20-19-14(22)11-26-16(24)10-21-9-3-1-2-4-15(21)23/h5-8H,1-4,9-11H2,(H,19,22)(H,20,25)
InChIKeyUUPFFOXITBHYNG-UHFFFAOYSA-N
XLogP1.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727947
N'-[2-(4-chlorophenyl)acetyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzohydrazide
CID 30755522
4-(methoxymethyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 8623673
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728030
methyl 4-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7727985
5-chloro-2-fluoro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9093083
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51516520
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727959
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727873
4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9218921
N'-[2-(2-oxoazepan-1-yl)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9185791
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727908

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7727549) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is O=C(COC(=O)CN1CCCCCC1=O)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is UUPFFOXITBHYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5/c18-13-7-5-12(6-8-13)17(25)20-19-14(22)11-26-16(24)10-21-9-3-1-2-4-15(21)23/h5-8H,1-4,9-11H2,(H,19,22)(H,20,25).
What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 381.82 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).