3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide

C17H19N3O4 — CID 99837476

IUPAC3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide
SMILESCOc1cccc(C(=O)NCC(C)(C)c2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-17(2,12-7-9-18-10-8-12)11-19-16(21)13-5-4-6-14(24-3)15(13)20(22)23/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyUAAKRDOVHKEFPI-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.71
Rot. Bonds6

About 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide

3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide (PubChem CID 99837476) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide
PubChem CID99837476
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide
SMILESCOc1cccc(C(=O)NCC(C)(C)c2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-17(2,12-7-9-18-10-8-12)11-19-16(21)13-5-4-6-14(24-3)15(13)20(22)23/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyUAAKRDOVHKEFPI-UHFFFAOYSA-N
XLogP2.71
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 134085677
N-(2-cyanopropyl)-3-methoxy-2-nitrobenzamide
CID 119035827
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
2,4-dihydroxy-N-(2-methyl-2-pyridin-4-ylpropyl)benzamide
CID 75484225
N-(2,2-dimethylpropyl)-2-hydroxy-3-methoxybenzamide
CID 61166501
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103
3-fluoro-N-[2-(2-methoxyphenyl)-2-methylpropyl]pyridine-4-carboxamide
CID 75373199
2-hydroxy-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 65109444
3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
CID 114941662
N-(2-hydroxy-2-methylpropyl)-2,3-dimethoxybenzamide
CID 65110006
N-(2-methyl-2-pyridin-4-ylpropyl)-2-oxopropanamide
CID 115176145
2,6-dimethoxy-N-(2-methyl-2-thiophen-2-ylpropyl)benzamide
CID 110731438

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide?
The IUPAC name of 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide (CID 99837476) is 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide?
The canonical SMILES for 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide is COc1cccc(C(=O)NCC(C)(C)c2ccncc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide?
The InChIKey is UAAKRDOVHKEFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(2,12-7-9-18-10-8-12)11-19-16(21)13-5-4-6-14(24-3)15(13)20(22)23/h4-10H,11H2,1-3H3,(H,19,21).
What are the key properties of 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide?
3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 99837476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).