3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide

C15H19N3O3 — CID 107487487

IUPAC3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NCCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-11-3-2-4-13(14(11)18(20)21)15(19)17-10-7-12-5-8-16-9-6-12/h2-5,16H,6-10H2,1H3,(H,17,19)
InChIKeyHIICVAVDZDWFSV-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.94
Rot. Bonds5

About 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide

3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide (PubChem CID 107487487) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
PubChem CID107487487
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NCCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-11-3-2-4-13(14(11)18(20)21)15(19)17-10-7-12-5-8-16-9-6-12/h2-5,16H,6-10H2,1H3,(H,17,19)
InChIKeyHIICVAVDZDWFSV-UHFFFAOYSA-N
XLogP1.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2,5-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107487494
2,6-dihydroxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107690529
2-bromo-3-fluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107486823
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
2-bromo-4-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107487324
N-(5-iodopentyl)-3-methyl-2-nitrobenzamide
CID 107322295
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
2-methoxy-5-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107487552
3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62540214
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide?
The IUPAC name of 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide (CID 107487487) is 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide is Cc1cccc(C(=O)NCCC2=CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide?
The InChIKey is HIICVAVDZDWFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-3-2-4-13(14(11)18(20)21)15(19)17-10-7-12-5-8-16-9-6-12/h2-5,16H,6-10H2,1H3,(H,17,19).
What are the key properties of 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide?
3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide has a molecular weight of 289.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide is sourced from PubChem (CID 107487487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).