2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide

C19H18ClN3O5 — CID 2127120

IUPAC2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1Cl)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H18ClN3O5/c20-13-6-2-1-5-12(13)18(25)21-10-9-17(24)22-23-19(26)16-11-27-14-7-3-4-8-15(14)28-16/h1-8,16H,9-11H2,(H,21,25)(H,22,24)(H,23,26)/t16-/m1/s1
InChIKeyGWINGGPGDVDFDB-MRXNPFEDSA-N
MW403.82 g/mol
LogP1.45
Rot. Bonds5

About 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide

2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 2127120) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID2127120
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1Cl)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H18ClN3O5/c20-13-6-2-1-5-12(13)18(25)21-10-9-17(24)22-23-19(26)16-11-27-14-7-3-4-8-15(14)28-16/h1-8,16H,9-11H2,(H,21,25)(H,22,24)(H,23,26)/t16-/m1/s1
InChIKeyGWINGGPGDVDFDB-MRXNPFEDSA-N
XLogP1.45
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2409763
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate
CID 56512494
(2S)-4-[3-[(2-chlorobenzoyl)amino]propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945451
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373992
(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
(3R)-N'-(2-naphthalen-1-ylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2426915
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide (CID 2127120) is 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccccc1Cl)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is GWINGGPGDVDFDB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c20-13-6-2-1-5-12(13)18(25)21-10-9-17(24)22-23-19(26)16-11-27-14-7-3-4-8-15(14)28-16/h1-8,16H,9-11H2,(H,21,25)(H,22,24)(H,23,26)/t16-/m1/s1.
What are the key properties of 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide?
2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 403.82 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 2127120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).