N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide

C18H27N3O3 — CID 166468269

IUPACN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)CNC(=O)CN1CCCC1
InChIInChI=1S/C18H27N3O3/c1-14(9-15-5-6-16-17(10-15)24-13-23-16)20(2)12-19-18(22)11-21-7-3-4-8-21/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3,(H,19,22)
InChIKeySPEILGIAOBYITK-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.45
Rot. Bonds7

About N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide

N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 166468269) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide
PubChem CID166468269
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)CNC(=O)CN1CCCC1
InChIInChI=1S/C18H27N3O3/c1-14(9-15-5-6-16-17(10-15)24-13-23-16)20(2)12-19-18(22)11-21-7-3-4-8-21/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3,(H,19,22)
InChIKeySPEILGIAOBYITK-UHFFFAOYSA-N
XLogP1.45
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide
CID 168989295
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166468594
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide
CID 166468432
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-2-piperidin-1-ylacetamide
CID 168990134
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide
CID 168989274
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
5-(1,3-benzodioxol-5-yl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 91377340
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
CID 168989294

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide (CID 166468269) is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide is CC(Cc1ccc2c(c1)OCO2)N(C)CNC(=O)CN1CCCC1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is SPEILGIAOBYITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14(9-15-5-6-16-17(10-15)24-13-23-16)20(2)12-19-18(22)11-21-7-3-4-8-21/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3,(H,19,22).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide?
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 333.43 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 166468269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).