(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H18N2O5 — CID 7728635

IUPAC(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cccc(OCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C18H18N2O5/c1-12-5-4-6-13(9-12)23-11-17(21)19-20-18(22)16-10-24-14-7-2-3-8-15(14)25-16/h2-9,16H,10-11H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyZXUUNRAWZUYQDM-INIZCTEOSA-N
MW342.35 g/mol
LogP1.36
Rot. Bonds4

About (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7728635) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7728635
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cccc(OCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C18H18N2O5/c1-12-5-4-6-13(9-12)23-11-17(21)19-20-18(22)16-10-24-14-7-2-3-8-15(14)25-16/h2-9,16H,10-11H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyZXUUNRAWZUYQDM-INIZCTEOSA-N
XLogP1.36
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.36
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

(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7719981
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8913979
(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940711
(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7729139
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792495
N-[2-(3-methylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17428929
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982802
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849410

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7728635) is (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1cccc(OCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1.
What is the InChIKey of (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is ZXUUNRAWZUYQDM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-5-4-6-13(9-12)23-11-17(21)19-20-18(22)16-10-24-14-7-2-3-8-15(14)25-16/h2-9,16H,10-11H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 342.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7728635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).