N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide

C12H14BrNO4 — CID 114309908

IUPACN-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
SMILESCOCC(Br)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14BrNO4/c1-16-6-9(13)5-14-12(15)8-2-3-10-11(4-8)18-7-17-10/h2-4,9H,5-7H2,1H3,(H,14,15)
InChIKeyDDLLEWJVIYKLBM-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.55
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide

N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 114309908) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID114309908
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC NameN-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
SMILESCOCC(Br)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14BrNO4/c1-16-6-9(13)5-14-12(15)8-2-3-10-11(4-8)18-7-17-10/h2-4,9H,5-7H2,1H3,(H,14,15)
InChIKeyDDLLEWJVIYKLBM-UHFFFAOYSA-N
XLogP1.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.55
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-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
CID 107156512
6-bromo-N-(2-bromo-3-methoxypropyl)naphthalene-2-carboxamide
CID 115354553
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114154989
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542972
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1,3-benzodioxole-5-carboxamide
CID 91630969
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide (CID 114309908) is N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide is COCC(Br)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is DDLLEWJVIYKLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-16-6-9(13)5-14-12(15)8-2-3-10-11(4-8)18-7-17-10/h2-4,9H,5-7H2,1H3,(H,14,15).
What are the key properties of N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide?
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 316.15 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 114309908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).