2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide

C13H18N2O4 — CID 60646621

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O4/c1-17-6-2-5-14-13(16)8-15-10-3-4-11-12(7-10)19-9-18-11/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,14,16)
InChIKeyFBMXLPQRBBDORX-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.98
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide

2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide (PubChem CID 60646621) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
PubChem CID60646621
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O4/c1-17-6-2-5-14-13(16)8-15-10-3-4-11-12(7-10)19-9-18-11/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,14,16)
InChIKeyFBMXLPQRBBDORX-UHFFFAOYSA-N
XLogP0.98
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.98
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-pentylacetamide
CID 109006084
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide
CID 60673317
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)propanediamide
CID 108943393
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 51200052
2-(1,3-benzodioxol-5-ylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 108998484
2-(3,5-difluoroanilino)-N-(3-methoxypropyl)acetamide
CID 60702097
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
2-(3-chloro-4-methoxyanilino)-N-(3-methoxypropyl)acetamide
CID 54819347
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methoxypropyl)acetamide
CID 2219429
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109206048
N-[5-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 54844883

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide (CID 60646621) is 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CNc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide?
The InChIKey is FBMXLPQRBBDORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-17-6-2-5-14-13(16)8-15-10-3-4-11-12(7-10)19-9-18-11/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,14,16).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide has a molecular weight of 266.30 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 60646621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).