3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide

C20H24N2O3 — CID 109022749

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
SMILESO=C(CCNCc1ccc2c(c1)OCO2)NCCCc1ccccc1
InChIInChI=1S/C20H24N2O3/c23-20(22-11-4-7-16-5-2-1-3-6-16)10-12-21-14-17-8-9-18-19(13-17)25-15-24-18/h1-3,5-6,8-9,13,21H,4,7,10-12,14-15H2,(H,22,23)
InChIKeyWGRXEJOZRRCNJI-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.64
Rot. Bonds9

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

3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide (PubChem CID 109022749) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
PubChem CID109022749
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
SMILESO=C(CCNCc1ccc2c(c1)OCO2)NCCCc1ccccc1
InChIInChI=1S/C20H24N2O3/c23-20(22-11-4-7-16-5-2-1-3-6-16)10-12-21-14-17-8-9-18-19(13-17)25-15-24-18/h1-3,5-6,8-9,13,21H,4,7,10-12,14-15H2,(H,22,23)
InChIKeyWGRXEJOZRRCNJI-UHFFFAOYSA-N
XLogP2.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.64
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
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018590
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide
CID 109022837
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide (CID 109022749) is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide is O=C(CCNCc1ccc2c(c1)OCO2)NCCCc1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide?
The InChIKey is WGRXEJOZRRCNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-20(22-11-4-7-16-5-2-1-3-6-16)10-12-21-14-17-8-9-18-19(13-17)25-15-24-18/h1-3,5-6,8-9,13,21H,4,7,10-12,14-15H2,(H,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide?
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide has a molecular weight of 340.42 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 109022749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).