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

C22H25N3O5 — CID 9434843

IUPAC2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CN1CCC[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)/t17-/m0/s1
InChIKeyAUIGPVDBTXDHOA-KRWDZBQOSA-N
MW411.46 g/mol
LogP3.84
Rot. Bonds5

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

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 9434843) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
PubChem CID9434843
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CN1CCC[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)/t17-/m0/s1
InChIKeyAUIGPVDBTXDHOA-KRWDZBQOSA-N
XLogP3.84
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 51172206
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9445163
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225
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
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9445334
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17495586
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
N-(2-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434897
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide (CID 9434843) is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
The InChIKey is AUIGPVDBTXDHOA-KRWDZBQOSA-N. 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)/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 411.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 9434843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).