(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone

C24H32N4O3 — CID 17324353

IUPAC(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1C
InChIInChI=1S/C24H32N4O3/c1-17-6-7-19(14-18(17)2)23(29)27-12-10-26(11-13-27)20-8-9-22(28(30)31)21(15-20)25-16-24(3,4)5/h6-9,14-15,25H,10-13,16H2,1-5H3
InChIKeyUXYVGCCAPBXSTQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.63
Rot. Bonds5

About (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone

(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone (PubChem CID 17324353) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
PubChem CID17324353
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1C
InChIInChI=1S/C24H32N4O3/c1-17-6-7-19(14-18(17)2)23(29)27-12-10-26(11-13-27)20-8-9-22(28(30)31)21(15-20)25-16-24(3,4)5/h6-9,14-15,25H,10-13,16H2,1-5H3
InChIKeyUXYVGCCAPBXSTQ-UHFFFAOYSA-N
XLogP4.63
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
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 (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-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

[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17088027
(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2975856
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
(3-chlorophenyl)-[4-[3-(2-methylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 7342325
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 3261712
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone (CID 17324353) is (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The InChIKey is UXYVGCCAPBXSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-17-6-7-19(14-18(17)2)23(29)27-12-10-26(11-13-27)20-8-9-22(28(30)31)21(15-20)25-16-24(3,4)5/h6-9,14-15,25H,10-13,16H2,1-5H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone has a molecular weight of 424.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17324353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).