3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide

C23H22N2O3 — CID 109041955

IUPAC3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide
SMILESO=C(CCNc1ccc2c(c1)OCO2)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O3/c26-23(13-14-24-19-11-12-21-22(15-19)28-17-27-21)25(20-9-5-2-6-10-20)16-18-7-3-1-4-8-18/h1-12,15,24H,13-14,16-17H2
InChIKeyXMIIRGDCDMBPMT-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.45
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide

3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide (PubChem CID 109041955) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide
PubChem CID109041955
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide
SMILESO=C(CCNc1ccc2c(c1)OCO2)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O3/c26-23(13-14-24-19-11-12-21-22(15-19)28-17-27-21)25(20-9-5-2-6-10-20)16-18-7-3-1-4-8-18/h1-12,15,24H,13-14,16-17H2
InChIKeyXMIIRGDCDMBPMT-UHFFFAOYSA-N
XLogP4.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-phenyloxamide
CID 108528257
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-ethylpropanamide
CID 109022997
2-(1,3-benzodioxol-5-yloxy)-N-benzyl-N-phenylacetamide
CID 112978300
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
CID 108946171
N-[3-(N-benzylanilino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 24630749
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-benzyl-3-(cyclopentylamino)-N-phenylpropanamide
CID 109013738
(2R)-N-(1,3-benzodioxol-5-yl)-2-(dibenzylamino)-2-phenylacetamide
CID 94233315
N-benzyl-3-(2,5-dimethoxyanilino)-N-phenylpropanamide
CID 109040385
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide
CID 107021832

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide (CID 109041955) is 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide is O=C(CCNc1ccc2c(c1)OCO2)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide?
The InChIKey is XMIIRGDCDMBPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-23(13-14-24-19-11-12-21-22(15-19)28-17-27-21)25(20-9-5-2-6-10-20)16-18-7-3-1-4-8-18/h1-12,15,24H,13-14,16-17H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide?
3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide has a molecular weight of 374.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide is sourced from PubChem (CID 109041955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).