2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid

C24H28N2O8 — CID 13476081

IUPAC2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid
SMILESCC1Oc2ccccc2COC12CCN(CCc1ccc([N+](=O)[O-])cc1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C22H26N2O4.C2H2O4/c1-17-22(27-16-19-4-2-3-5-21(19)28-17)11-14-23(15-12-22)13-10-18-6-8-20(9-7-18)24(25)26;3-1(4)2(5)6/h2-9,17H,10-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyJQSMFNIGLHLHHR-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.13
Rot. Bonds4

About 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid

2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid (PubChem CID 13476081) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid.

Molecular Properties

Compound Name2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid
PubChem CID13476081
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid
SMILESCC1Oc2ccccc2COC12CCN(CCc1ccc([N+](=O)[O-])cc1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C22H26N2O4.C2H2O4/c1-17-22(27-16-19-4-2-3-5-21(19)28-17)11-14-23(15-12-22)13-10-18-6-8-20(9-7-18)24(25)26;3-1(4)2(5)6/h2-9,17H,10-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyJQSMFNIGLHLHHR-UHFFFAOYSA-N
XLogP3.13
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]
CID 67726112
(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride
CID 70588703
1'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]
CID 13216782
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
5-methyl-9-(2-phenylethyl)-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 70552478
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
2-methyl-1-[2-(4-nitrophenyl)ethyl]-3-phenylpyrrolidin-3-ol;propanoic acid
CID 71439946
1-(4-fluorophenoxy)-3-(2-methylspiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine]-1'-yl)propan-2-ol;hydrochloride
CID 13476095
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
1-[2-(4-nitrophenyl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 43520066
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid?
The IUPAC name of 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid (CID 13476081) is 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid.
What is the SMILES notation for 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid?
The canonical SMILES for 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid is CC1Oc2ccccc2COC12CCN(CCc1ccc([N+](=O)[O-])cc1)CC2.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid?
The InChIKey is JQSMFNIGLHLHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4.C2H2O4/c1-17-22(27-16-19-4-2-3-5-21(19)28-17)11-14-23(15-12-22)13-10-18-6-8-20(9-7-18)24(25)26;3-1(4)2(5)6/h2-9,17H,10-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid?
2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid has a molecular weight of 472.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid is sourced from PubChem (CID 13476081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).