N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide

C15H20N4O4 — CID 16886565

IUPACN-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
SMILESCN1CCC(CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N4O4/c1-18-7-5-11(6-8-18)10-16-14(20)15(21)17-12-3-2-4-13(9-12)19(22)23/h2-4,9,11H,5-8,10H2,1H3,(H,16,20)(H,17,21)
InChIKeyMBYMKPDOQPFYJI-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.99
Rot. Bonds4

About N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide

N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide (PubChem CID 16886565) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
PubChem CID16886565
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC NameN-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
SMILESCN1CCC(CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N4O4/c1-18-7-5-11(6-8-18)10-16-14(20)15(21)17-12-3-2-4-13(9-12)19(22)23/h2-4,9,11H,5-8,10H2,1H3,(H,16,20)(H,17,21)
InChIKeyMBYMKPDOQPFYJI-UHFFFAOYSA-N
XLogP0.99
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N'-(3-acetamidophenyl)-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886569
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
CID 3126779
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 16932326
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30774166
N-(2-chloroethyl)-N'-(3-nitrophenyl)oxamide
CID 108513255
1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
CID 47085310
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(3-nitrophenyl)propanamide
CID 60510193
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 16886734
N-(5-hydroxypentyl)-N'-(3-nitrophenyl)oxamide
CID 108513314

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide?
The IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide (CID 16886565) is N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide.
What is the SMILES notation for N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide?
The canonical SMILES for N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide is CN1CCC(CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide?
The InChIKey is MBYMKPDOQPFYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-18-7-5-11(6-8-18)10-16-14(20)15(21)17-12-3-2-4-13(9-12)19(22)23/h2-4,9,11H,5-8,10H2,1H3,(H,16,20)(H,17,21).
What are the key properties of N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide?
N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide has a molecular weight of 320.35 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide is sourced from PubChem (CID 16886565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).