N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide

C14H20N2O3 — CID 60648461

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
SMILESCCCNCC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-3-6-15-8-14(17)16-10(2)11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10,15H,3,6,8-9H2,1-2H3,(H,16,17)
InChIKeyLYVKWRZMQVTRAI-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.59
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide (PubChem CID 60648461) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
PubChem CID60648461
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
SMILESCCCNCC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3/c1-3-6-15-8-14(17)16-10(2)11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10,15H,3,6,8-9H2,1-2H3,(H,16,17)
InChIKeyLYVKWRZMQVTRAI-UHFFFAOYSA-N
XLogP1.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.59
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-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide (CID 60648461) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide is CCCNCC(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide?
The InChIKey is LYVKWRZMQVTRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-6-15-8-14(17)16-10(2)11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10,15H,3,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide has a molecular weight of 264.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide is sourced from PubChem (CID 60648461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).