1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one

C22H25N3O5 — CID 60605801

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25N3O5/c26-22(4-1-11-23-17-6-8-18(9-7-17)25(27)28)24-12-2-3-19(24)16-5-10-20-21(15-16)30-14-13-29-20/h5-10,15,19,23H,1-4,11-14H2
InChIKeyZWUPTDCKFHQHEE-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.92
Rot. Bonds7

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one (PubChem CID 60605801) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one
PubChem CID60605801
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H25N3O5/c26-22(4-1-11-23-17-6-8-18(9-7-17)25(27)28)24-12-2-3-19(24)16-5-10-20-21(15-16)30-14-13-29-20/h5-10,15,19,23H,1-4,11-14H2
InChIKeyZWUPTDCKFHQHEE-UHFFFAOYSA-N
XLogP3.92
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 9215152
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 95156531
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
4-(4-bromophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]butan-1-one
CID 41213888
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 41104041
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885436
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
CID 18130265
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 46976170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one (CID 60605801) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one is O=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one?
The InChIKey is ZWUPTDCKFHQHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-22(4-1-11-23-17-6-8-18(9-7-17)25(27)28)24-12-2-3-19(24)16-5-10-20-21(15-16)30-14-13-29-20/h5-10,15,19,23H,1-4,11-14H2.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one has a molecular weight of 411.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one is sourced from PubChem (CID 60605801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).