2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide

C20H20N4O5 — CID 162787910

IUPAC2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc3c(=O)c4cc([N+](=O)[O-])ccc4oc3c2)CC1
InChIInChI=1S/C20H20N4O5/c1-22-6-8-23(9-7-22)12-19(25)21-13-2-4-15-18(10-13)29-17-5-3-14(24(27)28)11-16(17)20(15)26/h2-5,10-11H,6-9,12H2,1H3,(H,21,25)
InChIKeySOCIGANSQUGDRK-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.04
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide

2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide (PubChem CID 162787910) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide
PubChem CID162787910
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc3c(=O)c4cc([N+](=O)[O-])ccc4oc3c2)CC1
InChIInChI=1S/C20H20N4O5/c1-22-6-8-23(9-7-22)12-19(25)21-13-2-4-15-18(10-13)29-17-5-3-14(24(27)28)11-16(17)20(15)26/h2-5,10-11H,6-9,12H2,1H3,(H,21,25)
InChIKeySOCIGANSQUGDRK-UHFFFAOYSA-N
XLogP2.04
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(7-amino-9-oxoxanthen-3-yl)-2-pyrrolidin-1-ylacetamide
CID 162787837
N-(7-amino-9-oxoxanthen-3-yl)-2-piperidin-1-ylacetamide
CID 162787856
N-(7-amino-9-oxoxanthen-3-yl)-2-morpholin-4-ylacetamide
CID 162787858
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
2-(4-methylpiperazin-1-yl)-N-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-yl)acetamide
CID 24896741
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
CID 46559682
N-(4,8-dimethyl-2-oxofuro[2,3-h]chromen-9-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 3058824
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
N-(3-acetamidophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 45366461
N-(3,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590859

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide (CID 162787910) is 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide is CN1CCN(CC(=O)Nc2ccc3c(=O)c4cc([N+](=O)[O-])ccc4oc3c2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide?
The InChIKey is SOCIGANSQUGDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-22-6-8-23(9-7-22)12-19(25)21-13-2-4-15-18(10-13)29-17-5-3-14(24(27)28)11-16(17)20(15)26/h2-5,10-11H,6-9,12H2,1H3,(H,21,25).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide?
2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide has a molecular weight of 396.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-(7-nitro-9-oxoxanthen-3-yl)acetamide is sourced from PubChem (CID 162787910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).