N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide

C22H19NO3 — CID 56725272

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
SMILESCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19NO3/c1-15(19-11-12-20-21(13-19)26-14-25-20)23-22(24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,23,24)
InChIKeyQHHXKYSOFQHXKI-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.57
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide (PubChem CID 56725272) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
PubChem CID56725272
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
SMILESCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19NO3/c1-15(19-11-12-20-21(13-19)26-14-25-20)23-22(24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,23,24)
InChIKeyQHHXKYSOFQHXKI-UHFFFAOYSA-N
XLogP4.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 51323882
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 26111659
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
5-(1,3-benzodioxol-5-yl)-N-[(1R)-1-phenylethyl]pyridine-3-carboxamide
CID 58833146
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(N-methylanilino)benzamide
CID 71894359
4-(benzenesulfonamido)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 95282978
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18143617
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide (CID 56725272) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide is CC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide?
The InChIKey is QHHXKYSOFQHXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-15(19-11-12-20-21(13-19)26-14-25-20)23-22(24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,23,24).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide has a molecular weight of 345.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide is sourced from PubChem (CID 56725272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).