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

C14H21N3O4 — CID 115936439

IUPACN-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
SMILESCCNc1c(C(=O)NCCCOCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-15-13-11(7-5-8-12(13)17(19)20)14(18)16-9-6-10-21-4-2/h5,7-8,15H,3-4,6,9-10H2,1-2H3,(H,16,18)
InChIKeyOMRMOVAZGPQBKP-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.18
Rot. Bonds9

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

N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide (PubChem CID 115936439) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
PubChem CID115936439
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
SMILESCCNc1c(C(=O)NCCCOCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-15-13-11(7-5-8-12(13)17(19)20)14(18)16-9-6-10-21-4-2/h5,7-8,15H,3-4,6,9-10H2,1-2H3,(H,16,18)
InChIKeyOMRMOVAZGPQBKP-UHFFFAOYSA-N
XLogP2.18
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
N-(3-ethoxypropyl)-2-(2-nitrophenyl)acetamide
CID 2179209
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
N-ethyl-2-hydrazinyl-3-nitrobenzamide
CID 112580670
N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide
CID 103746319

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide?
The IUPAC name of N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide (CID 115936439) is N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide is CCNc1c(C(=O)NCCCOCC)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide?
The InChIKey is OMRMOVAZGPQBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-15-13-11(7-5-8-12(13)17(19)20)14(18)16-9-6-10-21-4-2/h5,7-8,15H,3-4,6,9-10H2,1-2H3,(H,16,18).
What are the key properties of N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide?
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide is sourced from PubChem (CID 115936439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).