2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide

C22H26N3O5+ — CID 9434844

IUPAC2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H25N3O5/c1-15-5-2-6-18(25(27)28)22(15)23-21(26)14-24-10-3-7-17(24)16-8-9-19-20(13-16)30-12-4-11-29-19/h2,5-6,8-9,13,17H,3-4,7,10-12,14H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyAUIGPVDBTXDHOA-QGZVFWFLSA-O
MW412.47 g/mol
LogP2.42
Rot. Bonds5

About 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide

2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 9434844) has the molecular formula C22H26N3O5+ and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
PubChem CID9434844
Molecular FormulaC22H26N3O5+
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H25N3O5/c1-15-5-2-6-18(25(27)28)22(15)23-21(26)14-24-10-3-7-17(24)16-8-9-19-20(13-16)30-12-4-11-29-19/h2,5-6,8-9,13,17H,3-4,7,10-12,14H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyAUIGPVDBTXDHOA-QGZVFWFLSA-O
XLogP2.42
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 9434736
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9434843
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-nitrophenyl)acetamide
CID 9445338
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-naphthalen-1-ylacetamide
CID 9444756
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9445434
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626
methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 9444034
N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903623
N-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetyl]-1-methylpyrrole-2-carboxamide
CID 9392478

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide (CID 9434844) is 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
The InChIKey is AUIGPVDBTXDHOA-QGZVFWFLSA-O. The full InChI is InChI=1S/C22H25N3O5/c1-15-5-2-6-18(25(27)28)22(15)23-21(26)14-24-10-3-7-17(24)16-8-9-19-20(13-16)30-12-4-11-29-19/h2,5-6,8-9,13,17H,3-4,7,10-12,14H2,1H3,(H,23,26)/p+1/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 412.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 9434844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).