(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide

C12H13ClN2O4 — CID 25323299

IUPAC(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
SMILESC[C@H](Cl)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13ClN2O4/c1-7(13)11(16)15-12(17)14-8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6-7H,4-5H2,1H3,(H2,14,15,16,17)/t7-/m0/s1
InChIKeyPPDQSTWHYLZZCH-ZETCQYMHSA-N
MW284.70 g/mol
LogP1.73
Rot. Bonds2

About (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide

(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide (PubChem CID 25323299) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
PubChem CID25323299
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
SMILESC[C@H](Cl)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13ClN2O4/c1-7(13)11(16)15-12(17)14-8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6-7H,4-5H2,1H3,(H2,14,15,16,17)/t7-/m0/s1
InChIKeyPPDQSTWHYLZZCH-ZETCQYMHSA-N
XLogP1.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 26294038
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
2-[4-(4-chlorobenzoyl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 55989119
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
(2S)-2-(4-benzoylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 26038452
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
2-(4-acetylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42917950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide (CID 25323299) is (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide is C[C@H](Cl)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The InChIKey is PPDQSTWHYLZZCH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-7(13)11(16)15-12(17)14-8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6-7H,4-5H2,1H3,(H2,14,15,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide has a molecular weight of 284.70 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide is sourced from PubChem (CID 25323299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).