3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide

C16H25N3O4 — CID 153387403

IUPAC3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1ccc([N+](=O)[O-])c(OCCN(C)C)c1
InChIInChI=1S/C16H25N3O4/c1-5-9-18(6-2)16(20)13-7-8-14(19(21)22)15(12-13)23-11-10-17(3)4/h7-8,12H,5-6,9-11H2,1-4H3
InChIKeyVKZQFEJORZAHEV-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.41
Rot. Bonds9

About 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide

3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide (PubChem CID 153387403) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide
PubChem CID153387403
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1ccc([N+](=O)[O-])c(OCCN(C)C)c1
InChIInChI=1S/C16H25N3O4/c1-5-9-18(6-2)16(20)13-7-8-14(19(21)22)15(12-13)23-11-10-17(3)4/h7-8,12H,5-6,9-11H2,1-4H3
InChIKeyVKZQFEJORZAHEV-UHFFFAOYSA-N
XLogP2.41
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
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

methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
CID 84558856
N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944
3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
CID 119191364
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
methyl 4-nitro-3-octoxybenzoate
CID 18462171

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide?
The IUPAC name of 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide (CID 153387403) is 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide.
What is the SMILES notation for 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide?
The canonical SMILES for 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide is CCCN(CC)C(=O)c1ccc([N+](=O)[O-])c(OCCN(C)C)c1.
What is the InChIKey of 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide?
The InChIKey is VKZQFEJORZAHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-5-9-18(6-2)16(20)13-7-8-14(19(21)22)15(12-13)23-11-10-17(3)4/h7-8,12H,5-6,9-11H2,1-4H3.
What are the key properties of 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide?
3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide has a molecular weight of 323.39 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide is sourced from PubChem (CID 153387403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).