ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide

C15H24N4O3 — CID 145134608

IUPACethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
SMILESCC.CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
InChIInChI=1S/C13H18N4O3.C2H6/c1-14-13(18)11-9-10(17(19)20)3-4-12(11)16-7-5-15(2)6-8-16;1-2/h3-4,9H,5-8H2,1-2H3,(H,14,18);1-2H3
InChIKeyMKMFNXJJDGUFHS-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.73
Rot. Bonds3

About ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide

ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide (PubChem CID 145134608) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound Nameethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
PubChem CID145134608
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nameethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
SMILESCC.CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
InChIInChI=1S/C13H18N4O3.C2H6/c1-14-13(18)11-9-10(17(19)20)3-4-12(11)16-7-5-15(2)6-8-16;1-2/h3-4,9H,5-8H2,1-2H3,(H,14,18);1-2H3
InChIKeyMKMFNXJJDGUFHS-UHFFFAOYSA-N
XLogP1.73
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
CID 133499059
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 166233068
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 2943337
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
The IUPAC name of ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide (CID 145134608) is ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
The canonical SMILES for ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide is CC.CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1.
What is the InChIKey of ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
The InChIKey is MKMFNXJJDGUFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.C2H6/c1-14-13(18)11-9-10(17(19)20)3-4-12(11)16-7-5-15(2)6-8-16;1-2/h3-4,9H,5-8H2,1-2H3,(H,14,18);1-2H3.
What are the key properties of ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide has a molecular weight of 308.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 145134608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).