1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone

C23H26N4O4 — CID 60585036

IUPAC1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C1CCCN1C(=O)Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O4/c28-22(17-18-7-2-1-3-8-18)26-12-6-11-21(26)23(29)25-15-13-24(14-16-25)19-9-4-5-10-20(19)27(30)31/h1-5,7-10,21H,6,11-17H2
InChIKeyVQNYLESLUXMXBM-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.48
Rot. Bonds5

About 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone

1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 60585036) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID60585036
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C1CCCN1C(=O)Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O4/c28-22(17-18-7-2-1-3-8-18)26-12-6-11-21(26)23(29)25-15-13-24(14-16-25)19-9-4-5-10-20(19)27(30)31/h1-5,7-10,21H,6,11-17H2
InChIKeyVQNYLESLUXMXBM-UHFFFAOYSA-N
XLogP2.48
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.48
H-Bond Donors ≤ 50
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

1-[2-(4-aminopiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenylethanone
CID 119374745
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
2-phenyl-1-[2-(4-phenylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 47721714
1-[2-[4-(aminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119423409
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
1-[(2R)-2-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidin-1-yl]-2-phenylethanone
CID 124888269
1-[2-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 119396751
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone;hydrochloride
CID 119681356
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
1-[2-[4-(3-aminopropoxy)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 119663026

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone (CID 60585036) is 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone is O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is VQNYLESLUXMXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-22(17-18-7-2-1-3-8-18)26-12-6-11-21(26)23(29)25-15-13-24(14-16-25)19-9-4-5-10-20(19)27(30)31/h1-5,7-10,21H,6,11-17H2.
What are the key properties of 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone?
1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 422.49 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 60585036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).