3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide

C21H22N3O3+ — CID 75657869

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccc2c(c1)OCO2)NCCC1=C[NH2+]C=N1
InChIInChI=1S/C21H21N3O3/c25-21(23-9-8-17-12-22-13-24-17)11-18(15-4-2-1-3-5-15)16-6-7-19-20(10-16)27-14-26-19/h1-7,10,12-13,18H,8-9,11,14H2,(H,22,24)(H,23,25)/p+1
InChIKeyIWLYEPIQQPYKEE-UHFFFAOYSA-O
MW364.43 g/mol
LogP1.89
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide

3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide (PubChem CID 75657869) has the molecular formula C21H22N3O3+ and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide
PubChem CID75657869
Molecular FormulaC21H22N3O3+
Molecular Weight364.43 g/mol
Exact Mass364.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccc2c(c1)OCO2)NCCC1=C[NH2+]C=N1
InChIInChI=1S/C21H21N3O3/c25-21(23-9-8-17-12-22-13-24-17)11-18(15-4-2-1-3-5-15)16-6-7-19-20(10-16)27-14-26-19/h1-7,10,12-13,18H,8-9,11,14H2,(H,22,24)(H,23,25)/p+1
InChIKeyIWLYEPIQQPYKEE-UHFFFAOYSA-O
XLogP1.89
TPSA76.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 45226577
3-(1,3-benzodioxol-5-yl)-N-[2-(furan-2-yl)ethyl]-3-phenylpropanamide
CID 45240746
3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
CID 45237619
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 72848588
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
CID 72850656
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
CID 42801311
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide (CID 75657869) is 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide is O=C(CC(c1ccccc1)c1ccc2c(c1)OCO2)NCCC1=C[NH2+]C=N1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide?
The InChIKey is IWLYEPIQQPYKEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O3/c25-21(23-9-8-17-12-22-13-24-17)11-18(15-4-2-1-3-5-15)16-6-7-19-20(10-16)27-14-26-19/h1-7,10,12-13,18H,8-9,11,14H2,(H,22,24)(H,23,25)/p+1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide has a molecular weight of 364.43 g/mol, XLogP of 1.89, 7 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-yl)-N-[2-(1H-imidazol-1-ium-4-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 75657869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).