2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide

C19H22N2O3 — CID 108998701

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
SMILESO=C(CNCc1ccc2c(c1)OCO2)NCCCc1ccccc1
InChIInChI=1S/C19H22N2O3/c22-19(21-10-4-7-15-5-2-1-3-6-15)13-20-12-16-8-9-17-18(11-16)24-14-23-17/h1-3,5-6,8-9,11,20H,4,7,10,12-14H2,(H,21,22)
InChIKeyLSEVIPDEFCESPQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.25
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide (PubChem CID 108998701) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
PubChem CID108998701
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
SMILESO=C(CNCc1ccc2c(c1)OCO2)NCCCc1ccccc1
InChIInChI=1S/C19H22N2O3/c22-19(21-10-4-7-15-5-2-1-3-6-15)13-20-12-16-8-9-17-18(11-16)24-14-23-17/h1-3,5-6,8-9,11,20H,4,7,10,12-14H2,(H,21,22)
InChIKeyLSEVIPDEFCESPQ-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

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide (CID 108998701) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide is O=C(CNCc1ccc2c(c1)OCO2)NCCCc1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide?
The InChIKey is LSEVIPDEFCESPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-19(21-10-4-7-15-5-2-1-3-6-15)13-20-12-16-8-9-17-18(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 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)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 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 108998701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).