N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H22N2O3 — CID 38442601

IUPACN-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O3/c23-20(16-6-7-18-19(12-16)25-11-10-24-18)21-13-15-8-9-22(14-15)17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H,21,23)/t15-/m0/s1
InChIKeyWFTFLUZBJJQRAO-HNNXBMFYSA-N
MW338.41 g/mol
LogP2.71
Rot. Bonds4

About N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 38442601) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID38442601
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22N2O3/c23-20(16-6-7-18-19(12-16)25-11-10-24-18)21-13-15-8-9-22(14-15)17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H,21,23)/t15-/m0/s1
InChIKeyWFTFLUZBJJQRAO-HNNXBMFYSA-N
XLogP2.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 52508647
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide
CID 38442258
6-(dimethylamino)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 38441786
4-(methanesulfonamido)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 47026976
3-ethoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-propoxybenzamide
CID 46441486
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578
N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 46403235
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 35211768
3-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110640446

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 38442601) is N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is WFTFLUZBJJQRAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20(16-6-7-18-19(12-16)25-11-10-24-18)21-13-15-8-9-22(14-15)17-4-2-1-3-5-17/h1-7,12,15H,8-11,13-14H2,(H,21,23)/t15-/m0/s1.
What are the key properties of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 38442601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).