N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C13H16ClNO4 — CID 114298845

IUPACN-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOCC(Cl)CNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H16ClNO4/c1-17-8-9(14)7-15-13(16)10-3-2-4-11-12(10)19-6-5-18-11/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyQQAQAOVVRHOYCD-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.44
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 114298845) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID114298845
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC NameN-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOCC(Cl)CNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H16ClNO4/c1-17-8-9(14)7-15-13(16)10-3-2-4-11-12(10)19-6-5-18-11/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyQQAQAOVVRHOYCD-UHFFFAOYSA-N
XLogP1.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666900
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106117461
2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid
CID 65218612
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113275942
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
2-bromo-N-(2-chloro-3-methoxypropyl)benzamide
CID 114298631
N-(2-chloro-3-methoxypropyl)-2-fluorobenzamide
CID 114298974

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 114298845) is N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is COCC(Cl)CNC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is QQAQAOVVRHOYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-17-8-9(14)7-15-13(16)10-3-2-4-11-12(10)19-6-5-18-11/h2-4,9H,5-8H2,1H3,(H,15,16).
What are the key properties of N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 114298845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).