N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide

C14H16N2O3 — CID 78915097

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-3-6-15-8-14(17)16(2)9-11-4-5-12-13(7-11)19-10-18-12/h1,4-5,7,15H,6,8-10H2,2H3
InChIKeyXKLTXGSFKSIOBB-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.60
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide (PubChem CID 78915097) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide
PubChem CID78915097
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-3-6-15-8-14(17)16(2)9-11-4-5-12-13(7-11)19-10-18-12/h1,4-5,7,15H,6,8-10H2,2H3
InChIKeyXKLTXGSFKSIOBB-UHFFFAOYSA-N
XLogP0.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethylamino)-N-methylacetamide;hydrochloride
CID 119690320
N-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-oxoethyl]-2-chlorobenzamide
CID 30510147
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62847623
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119133242
N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55557440

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide (CID 78915097) is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide?
The InChIKey is XKLTXGSFKSIOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-6-15-8-14(17)16(2)9-11-4-5-12-13(7-11)19-10-18-12/h1,4-5,7,15H,6,8-10H2,2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide has a molecular weight of 260.29 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 78915097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).