4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile

C21H21N3O3 — CID 95156531

IUPAC4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H21N3O3/c22-13-15-3-6-17(7-4-15)23-14-21(25)24-9-1-2-18(24)16-5-8-19-20(12-16)27-11-10-26-19/h3-8,12,18,23H,1-2,9-11,14H2/t18-/m0/s1
InChIKeyLPSFTGWQXSGCDI-SFHVURJKSA-N
MW363.42 g/mol
LogP3.11
Rot. Bonds4

About 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile

4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile (PubChem CID 95156531) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
PubChem CID95156531
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H21N3O3/c22-13-15-3-6-17(7-4-15)23-14-21(25)24-9-1-2-18(24)16-5-8-19-20(12-16)27-11-10-26-19/h3-8,12,18,23H,1-2,9-11,14H2/t18-/m0/s1
InChIKeyLPSFTGWQXSGCDI-SFHVURJKSA-N
XLogP3.11
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 42917997
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 39984030
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 60605801
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 42954877
N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-piperidin-1-ylanilino)ethanone
CID 42897766
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 60585344
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2,3-dimethylcyclohexyl)amino]ethanone
CID 112796569
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
2-(4-bromo-2-methylanilino)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 55365250

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile (CID 95156531) is 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile?
The InChIKey is LPSFTGWQXSGCDI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-13-15-3-6-17(7-4-15)23-14-21(25)24-9-1-2-18(24)16-5-8-19-20(12-16)27-11-10-26-19/h3-8,12,18,23H,1-2,9-11,14H2/t18-/m0/s1.
What are the key properties of 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile?
4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 95156531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).