3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide

C24H30N4O6 — CID 4875091

IUPAC3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(C)C)c1
InChIInChI=1S/C24H30N4O6/c1-16(2)22(25-23(29)17-13-20(33-3)15-21(14-17)34-4)24(30)27-11-9-26(10-12-27)18-5-7-19(8-6-18)28(31)32/h5-8,13-16,22H,9-12H2,1-4H3,(H,25,29)
InChIKeyZVTXSHQQCCCPMQ-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.72
Rot. Bonds8

About 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide

3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 4875091) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
PubChem CID4875091
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(C)C)c1
InChIInChI=1S/C24H30N4O6/c1-16(2)22(25-23(29)17-13-20(33-3)15-21(14-17)34-4)24(30)27-11-9-26(10-12-27)18-5-7-19(8-6-18)28(31)32/h5-8,13-16,22H,9-12H2,1-4H3,(H,25,29)
InChIKeyZVTXSHQQCCCPMQ-UHFFFAOYSA-N
XLogP2.72
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide 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

N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 4787046
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 119375717
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(3R)-3-methylpiperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 33235124
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173519
N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 31329370
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide (CID 4875091) is 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide is COc1cc(OC)cc(C(=O)NC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(C)C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The InChIKey is ZVTXSHQQCCCPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-16(2)22(25-23(29)17-13-20(33-3)15-21(14-17)34-4)24(30)27-11-9-26(10-12-27)18-5-7-19(8-6-18)28(31)32/h5-8,13-16,22H,9-12H2,1-4H3,(H,25,29).
What are the key properties of 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 470.53 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4875091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).