4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide

C18H26N2O6S — CID 8938936

IUPAC4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C18H26N2O6S/c1-3-4-8-26-15-6-5-14(11-16(15)25-2)18(22)20-19-17(21)10-13-7-9-27(23,24)12-13/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyQRDHTKRHIVSVKX-ZDUSSCGKSA-N
MW398.48 g/mol
LogP1.46
Rot. Bonds8

About 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide

4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide (PubChem CID 8938936) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide.

Molecular Properties

Compound Name4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide
PubChem CID8938936
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C18H26N2O6S/c1-3-4-8-26-15-6-5-14(11-16(15)25-2)18(22)20-19-17(21)10-13-7-9-27(23,24)12-13/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyQRDHTKRHIVSVKX-ZDUSSCGKSA-N
XLogP1.46
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxy-N'-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-3-methoxybenzohydrazide
CID 86957152
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
N-[2-[2-(4-butoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 24553492
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide
CID 8938735
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544
4-butoxy-N-[2-(cyclopropanecarbonylamino)ethyl]-3-methoxybenzamide
CID 51153166
N'-[4-(4-acetylphenoxy)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 35781657
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-triethoxybenzohydrazide
CID 25442347

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide?
The IUPAC name of 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide (CID 8938936) is 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide.
What is the SMILES notation for 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide?
The canonical SMILES for 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide is CCCCOc1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide?
The InChIKey is QRDHTKRHIVSVKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-3-4-8-26-15-6-5-14(11-16(15)25-2)18(22)20-19-17(21)10-13-7-9-27(23,24)12-13/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide?
4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide has a molecular weight of 398.48 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide is sourced from PubChem (CID 8938936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).