N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide

C13H18N2O4 — CID 2172330

IUPACN-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O4/c1-3-19-9-5-8-14-13(16)11-6-4-7-12(10(11)2)15(17)18/h4,6-7H,3,5,8-9H2,1-2H3,(H,14,16)
InChIKeyQWTXTTBBHUQVHT-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.06
Rot. Bonds7

About N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide

N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide (PubChem CID 2172330) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
PubChem CID2172330
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O4/c1-3-19-9-5-8-14-13(16)11-6-4-7-12(10(11)2)15(17)18/h4,6-7H,3,5,8-9H2,1-2H3,(H,14,16)
InChIKeyQWTXTTBBHUQVHT-UHFFFAOYSA-N
XLogP2.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
N-(3-ethoxypropyl)-2-(2-nitrophenyl)acetamide
CID 2179209

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide (CID 2172330) is N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide is CCOCCCNC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide?
The InChIKey is QWTXTTBBHUQVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-19-9-5-8-14-13(16)11-6-4-7-12(10(11)2)15(17)18/h4,6-7H,3,5,8-9H2,1-2H3,(H,14,16).
What are the key properties of N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide?
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 2172330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).