N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide

C19H22N2O3 — CID 108998826

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
SMILESO=C(CNCCCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3/c22-19(13-20-10-4-7-15-5-2-1-3-6-15)21-12-16-8-9-17-18(11-16)24-14-23-17/h1-3,5-6,8-9,11,20H,4,7,10,12-14H2,(H,21,22)
InChIKeyVWROFUGPTAQIQF-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.25
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide (PubChem CID 108998826) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
PubChem CID108998826
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
SMILESO=C(CNCCCc1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3/c22-19(13-20-10-4-7-15-5-2-1-3-6-15)21-12-16-8-9-17-18(11-16)24-14-23-17/h1-3,5-6,8-9,11,20H,4,7,10,12-14H2,(H,21,22)
InChIKeyVWROFUGPTAQIQF-UHFFFAOYSA-N
XLogP2.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.25
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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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
CID 108998701
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
CID 99871295
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylpropylamino)pyridazine-3-carboxamide
CID 109120437
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide (CID 108998826) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide is O=C(CNCCCc1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide?
The InChIKey is VWROFUGPTAQIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-19(13-20-10-4-7-15-5-2-1-3-6-15)21-12-16-8-9-17-18(11-16)24-14-23-17/h1-3,5-6,8-9,11,20H,4,7,10,12-14H2,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide has a molecular weight of 326.40 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide is sourced from PubChem (CID 108998826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).