2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

C23H26N4O5 — CID 38065001

IUPAC2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESO=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C23H26N4O5/c28-22(24-17-7-8-20-21(15-17)32-23(31-20)9-3-4-10-23)16-25-11-13-26(14-12-25)18-5-1-2-6-19(18)27(29)30/h1-2,5-8,15H,3-4,9-14,16H2,(H,24,28)
InChIKeyKONZGHGUXCQWIO-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.40
Rot. Bonds5

About 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide

2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (PubChem CID 38065001) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.

Molecular Properties

Compound Name2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
PubChem CID38065001
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
SMILESO=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C23H26N4O5/c28-22(24-17-7-8-20-21(15-17)32-23(31-20)9-3-4-10-23)16-25-11-13-26(14-12-25)18-5-1-2-6-19(18)27(29)30/h1-2,5-8,15H,3-4,9-14,16H2,(H,24,28)
InChIKeyKONZGHGUXCQWIO-UHFFFAOYSA-N
XLogP3.40
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(4-fluorophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 9431269
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 30955540
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16593579
2-(2-oxo-1,3-benzoxazol-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 17495957
N-cyclopentyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 17396044
2-(2-oxopyrrolidin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 17474217
N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
2-[4-(4-methylbenzoyl)piperidin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 55865545
N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 51301743
N-(2-benzoylphenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16555008
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 39016671

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The IUPAC name of 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide (CID 38065001) is 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide.
What is the SMILES notation for 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The canonical SMILES for 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
The InChIKey is KONZGHGUXCQWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c28-22(24-17-7-8-20-21(15-17)32-23(31-20)9-3-4-10-23)16-25-11-13-26(14-12-25)18-5-1-2-6-19(18)27(29)30/h1-2,5-8,15H,3-4,9-14,16H2,(H,24,28).
What are the key properties of 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide?
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide has a molecular weight of 438.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide is sourced from PubChem (CID 38065001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).