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

C20H30N4O4 — CID 86997119

IUPACN'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCCCN2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H30N4O4/c1-3-16-8-9-17(13-18(16)24(27)28)22-20(26)19(25)21-10-4-5-11-23-12-6-7-15(2)14-23/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyNAYNBMOFODFWOI-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.72
Rot. Bonds8

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

N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide (PubChem CID 86997119) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide.

Molecular Properties

Compound NameN'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide
PubChem CID86997119
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCCCN2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H30N4O4/c1-3-16-8-9-17(13-18(16)24(27)28)22-20(26)19(25)21-10-4-5-11-23-12-6-7-15(2)14-23/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyNAYNBMOFODFWOI-UHFFFAOYSA-N
XLogP2.72
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-(4-ethyl-3-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 86995402
N-(4-chloro-3-nitrophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 3128753
N-[3-(3-methylpiperidin-1-yl)propyl]-N'-(3-morpholin-4-ylphenyl)oxamide
CID 87039625
N-(4-ethyl-3-nitrophenyl)-N'-(1-methylpyrazol-4-yl)oxamide
CID 87044112
N-(4-ethyl-3-nitrophenyl)-2-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-oxoacetamide
CID 86960597
methyl N-[4-[4-(3-methylpiperidin-1-yl)butylcarbamoylamino]phenyl]carbamate
CID 87007007
N'-(4-ethyl-3-nitrophenyl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 86995657
N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5-nitrofuran-2-carboxamide
CID 94119592
N-(4-ethyl-3-nitrophenyl)cyclopentanecarboxamide
CID 34655093
N'-(4-ethoxy-2-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]oxamide
CID 86827115
N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide
CID 86997125
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide?
The IUPAC name of N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide (CID 86997119) is N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide.
What is the SMILES notation for N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide?
The canonical SMILES for N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide is CCc1ccc(NC(=O)C(=O)NCCCCN2CCCC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide?
The InChIKey is NAYNBMOFODFWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-3-16-8-9-17(13-18(16)24(27)28)22-20(26)19(25)21-10-4-5-11-23-12-6-7-15(2)14-23/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide?
N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide has a molecular weight of 390.48 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethyl-3-nitrophenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]oxamide is sourced from PubChem (CID 86997119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).