2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C21H32N4O8 — CID 55466171

IUPAC2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H32N4O8/c1-30-10-4-5-22-20(26)15-23-6-8-24(9-7-23)21(27)16-13-18(32-3)19(33-12-11-31-2)14-17(16)25(28)29/h13-14H,4-12,15H2,1-3H3,(H,22,26)
InChIKeyASUMIPWRFNXOLQ-UHFFFAOYSA-N
MW468.51 g/mol
LogP0.54
Rot. Bonds13

About 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 55466171) has the molecular formula C21H32N4O8 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID55466171
Molecular FormulaC21H32N4O8
Molecular Weight468.51 g/mol
Exact Mass468.22
IUPAC Name2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H32N4O8/c1-30-10-4-5-22-20(26)15-23-6-8-24(9-7-23)21(27)16-13-18(32-3)19(33-12-11-31-2)14-17(16)25(28)29/h13-14H,4-12,15H2,1-3H3,(H,22,26)
InChIKeyASUMIPWRFNXOLQ-UHFFFAOYSA-N
XLogP0.54
TPSA132.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 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

ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248
N-(3-methoxypropyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetamide
CID 8945123
2-[4-(3-ethoxy-4-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55429129
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55742282
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
CID 164580185
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 55466171) is 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(C(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is ASUMIPWRFNXOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O8/c1-30-10-4-5-22-20(26)15-23-6-8-24(9-7-23)21(27)16-13-18(32-3)19(33-12-11-31-2)14-17(16)25(28)29/h13-14H,4-12,15H2,1-3H3,(H,22,26).
What are the key properties of 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 468.51 g/mol, XLogP of 0.54, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55466171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).