(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C18H18N4O5 — CID 3118731

IUPAC(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-13-12-14(2-7-17(13)22(26)27)18(23)20-10-8-19(9-11-20)15-3-5-16(6-4-15)21(24)25/h2-7,12H,8-11H2,1H3
InChIKeyKOHIDIRIXDFQOF-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.77
Rot. Bonds4

About (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3118731) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID3118731
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5/c1-13-12-14(2-7-17(13)22(26)27)18(23)20-10-8-19(9-11-20)15-3-5-16(6-4-15)21(24)25/h2-7,12H,8-11H2,1H3
InChIKeyKOHIDIRIXDFQOF-UHFFFAOYSA-N
XLogP2.77
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone 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

(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
(3-methyl-4-nitrophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731825

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3118731) is (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is KOHIDIRIXDFQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-13-12-14(2-7-17(13)22(26)27)18(23)20-10-8-19(9-11-20)15-3-5-16(6-4-15)21(24)25/h2-7,12H,8-11H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 370.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3118731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).