N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C15H22N2O3 — CID 68725764

IUPACN-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(C)CNCCNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C15H22N2O3/c1-11(2)10-16-6-7-17-15(18)12-4-3-5-13-14(12)20-9-8-19-13/h3-5,11,16H,6-10H2,1-2H3,(H,17,18)
InChIKeyDPSQLJAVJICHDP-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.43
Rot. Bonds6

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

N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 68725764) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID68725764
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(C)CNCCNC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C15H22N2O3/c1-11(2)10-16-6-7-17-15(18)12-4-3-5-13-14(12)20-9-8-19-13/h3-5,11,16H,6-10H2,1-2H3,(H,17,18)
InChIKeyDPSQLJAVJICHDP-UHFFFAOYSA-N
XLogP1.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.43
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 68725764) is N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(C)CNCCNC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is DPSQLJAVJICHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)10-16-6-7-17-15(18)12-4-3-5-13-14(12)20-9-8-19-13/h3-5,11,16H,6-10H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 278.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 68725764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).