N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide

C14H21N3O3 — CID 62169452

IUPACN-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1cc(NCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-9-16(6-3)14(18)12-10-11(15-5-2)7-8-13(12)17(19)20/h7-8,10,15H,4-6,9H2,1-3H3
InChIKeyYIYAEBRXIFPZAF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.90
Rot. Bonds7

About N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide

N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide (PubChem CID 62169452) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
PubChem CID62169452
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1cc(NCC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-9-16(6-3)14(18)12-10-11(15-5-2)7-8-13(12)17(19)20/h7-8,10,15H,4-6,9H2,1-3H3
InChIKeyYIYAEBRXIFPZAF-UHFFFAOYSA-N
XLogP2.90
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-5-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62179542
N-ethyl-5-(ethylamino)-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62173773
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzamide
CID 62169978
5-(ethylamino)-N-methyl-2-nitro-N-propan-2-ylbenzamide
CID 62167053
N-ethyl-4-(ethylamino)-2-methyl-N-propylbenzamide
CID 113400156
N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
CID 62171493
5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
CID 115987287
5-(ethylamino)-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 63863167
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzamide
CID 55042834
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-2-nitrobenzamide
CID 63939145
N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
CID 62180143
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide?
The IUPAC name of N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide (CID 62169452) is N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide.
What is the SMILES notation for N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide?
The canonical SMILES for N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide is CCCN(CC)C(=O)c1cc(NCC)ccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide?
The InChIKey is YIYAEBRXIFPZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-9-16(6-3)14(18)12-10-11(15-5-2)7-8-13(12)17(19)20/h7-8,10,15H,4-6,9H2,1-3H3.
What are the key properties of N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide?
N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide is sourced from PubChem (CID 62169452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).