1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

C20H21N3O4 — CID 39572412

IUPAC1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H21N3O4/c1-15-6-8-16(9-7-15)20(25)22-12-10-21(11-13-22)19(24)14-17-4-2-3-5-18(17)23(26)27/h2-9H,10-14H2,1H3
InChIKeyIOCDFLFANJWDCR-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.43
Rot. Bonds4

About 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 39572412) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID39572412
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H21N3O4/c1-15-6-8-16(9-7-15)20(25)22-12-10-21(11-13-22)19(24)14-17-4-2-3-5-18(17)23(26)27/h2-9H,10-14H2,1H3
InChIKeyIOCDFLFANJWDCR-UHFFFAOYSA-N
XLogP2.43
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 33135870
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18115116
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-nitrophenyl)ethanone
CID 78849851
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
2-(2-nitrophenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 18153736
2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone
CID 1364849
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 39572412) is 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is Cc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is IOCDFLFANJWDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-15-6-8-16(9-7-15)20(25)22-12-10-21(11-13-22)19(24)14-17-4-2-3-5-18(17)23(26)27/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 367.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 39572412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).