[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone

C25H23N3O4 — CID 60505996

IUPAC[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C25H23N3O4/c1-18-7-9-20(10-8-18)25(30)27-15-13-26(14-16-27)22-12-11-21(17-23(22)28(31)32)24(29)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3
InChIKeyJIWWIEMJIANNGP-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.10
Rot. Bonds5

About [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone

[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 60505996) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID60505996
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C25H23N3O4/c1-18-7-9-20(10-8-18)25(30)27-15-13-26(14-16-27)22-12-11-21(17-23(22)28(31)32)24(29)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3
InChIKeyJIWWIEMJIANNGP-UHFFFAOYSA-N
XLogP4.10
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.10
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'}

Analyze [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
[4-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 42951993
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (CID 60505996) is [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is JIWWIEMJIANNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-18-7-9-20(10-8-18)25(30)27-15-13-26(14-16-27)22-12-11-21(17-23(22)28(31)32)24(29)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3.
What are the key properties of [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 429.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 60505996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).