N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide

C17H25N3O4 — CID 87021183

IUPACN-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(OCC(C)C)CC1
InChIInChI=1S/C17H25N3O4/c1-12(2)11-24-14-6-8-19(9-7-14)16-5-4-13(20(22)23)10-15(16)17(21)18-3/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,18,21)
InChIKeyXZRFVKPIWILHTI-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.60
Rot. Bonds6

About N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide

N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide (PubChem CID 87021183) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
PubChem CID87021183
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(OCC(C)C)CC1
InChIInChI=1S/C17H25N3O4/c1-12(2)11-24-14-6-8-19(9-7-14)16-5-4-13(20(22)23)10-15(16)17(21)18-3/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,18,21)
InChIKeyXZRFVKPIWILHTI-UHFFFAOYSA-N
XLogP2.60
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.60
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

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
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
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
1-[2-(methylcarbamoyl)-4-nitrophenyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 133305531
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
4-(2-methoxyethoxy)-1-(2-methyl-4-nitrophenyl)piperidine
CID 133448476
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 166233068

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide?
The IUPAC name of N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide (CID 87021183) is N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide.
What is the SMILES notation for N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide?
The canonical SMILES for N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(OCC(C)C)CC1.
What is the InChIKey of N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide?
The InChIKey is XZRFVKPIWILHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12(2)11-24-14-6-8-19(9-7-14)16-5-4-13(20(22)23)10-15(16)17(21)18-3/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,18,21).
What are the key properties of N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide?
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide is sourced from PubChem (CID 87021183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).