N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C13H18N2O3 — CID 43614601

IUPACN-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCNCCCNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H18N2O3/c1-14-6-3-7-15-13(16)10-4-2-5-11-12(10)18-9-8-17-11/h2,4-5,14H,3,6-9H2,1H3,(H,15,16)
InChIKeyRALGRGZOKBEMAF-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.80
Rot. Bonds5

About N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 43614601) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID43614601
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCNCCCNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H18N2O3/c1-14-6-3-7-15-13(16)10-4-2-5-11-12(10)18-9-8-17-11/h2,4-5,14H,3,6-9H2,1H3,(H,15,16)
InChIKeyRALGRGZOKBEMAF-UHFFFAOYSA-N
XLogP0.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-iodohexyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 107848624
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67449687
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 119391345
N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52772937
N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 43614601) is N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CNCCCNC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is RALGRGZOKBEMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-6-3-7-15-13(16)10-4-2-5-11-12(10)18-9-8-17-11/h2,4-5,14H,3,6-9H2,1H3,(H,15,16).
What are the key properties of N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 43614601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).