2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide

C13H16F2N2O4 — CID 60673317

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H16F2N2O4/c1-19-6-2-5-16-12(18)8-17-9-3-4-10-11(7-9)21-13(14,15)20-10/h3-4,7,17H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyDEDJLOYYJHFGBN-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.57
Rot. Bonds7

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide (PubChem CID 60673317) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide
PubChem CID60673317
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H16F2N2O4/c1-19-6-2-5-16-12(18)8-17-9-3-4-10-11(7-9)21-13(14,15)20-10/h3-4,7,17H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyDEDJLOYYJHFGBN-UHFFFAOYSA-N
XLogP1.57
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
CID 60646621
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea
CID 115573724
2-(3,5-difluoroanilino)-N-(3-methoxypropyl)acetamide
CID 60702097
2-(3-chloro-4-methoxyanilino)-N-(3-methoxypropyl)acetamide
CID 54819347
N-(3-chloro-4-methoxyphenyl)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 18096944
N-[5-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 54844883
N-(3-methoxypropyl)-2-(4-methylsulfonylanilino)acetamide
CID 60652870
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
N-butan-2-yl-4-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]benzamide
CID 54834375
N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 43113642
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-(4-chloroanilino)-N-(2-methoxyethyl)acetamide
CID 39347241

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide (CID 60673317) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CNc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide?
The InChIKey is DEDJLOYYJHFGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-19-6-2-5-16-12(18)8-17-9-3-4-10-11(7-9)21-13(14,15)20-10/h3-4,7,17H,2,5-6,8H2,1H3,(H,16,18).
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide?
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide has a molecular weight of 302.28 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 60673317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).