2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide

C20H24N4O4 — CID 87020700

IUPAC2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCCOc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC)CC1
InChIInChI=1S/C20H24N4O4/c1-3-28-19-7-5-4-6-18(19)23-12-10-22(11-13-23)17-9-8-15(24(26)27)14-16(17)20(25)21-2/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyXKKVYNOSADCMRI-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.68
Rot. Bonds6

About 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide

2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide (PubChem CID 87020700) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
PubChem CID87020700
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCCOc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC)CC1
InChIInChI=1S/C20H24N4O4/c1-3-28-19-7-5-4-6-18(19)23-12-10-22(11-13-23)17-9-8-15(24(26)27)14-16(17)20(25)21-2/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyXKKVYNOSADCMRI-UHFFFAOYSA-N
XLogP2.68
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide 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

ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 166233068
azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
CID 132797537
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8703723
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
CID 87021183
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
(Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 8691511
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020776
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 133465660
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide (CID 87020700) is 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide is CCOc1ccccc1N1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC)CC1.
What is the InChIKey of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is XKKVYNOSADCMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-28-19-7-5-4-6-18(19)23-12-10-22(11-13-23)17-9-8-15(24(26)27)14-16(17)20(25)21-2/h4-9,14H,3,10-13H2,1-2H3,(H,21,25).
What are the key properties of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 384.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 87020700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).