N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide

C14H21N3O4 — CID 62186883

IUPACN-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)NCCOCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-7-15-12-6-5-11(10-13(12)17(19)20)14(18)16-8-9-21-4-2/h5-6,10,15H,3-4,7-9H2,1-2H3,(H,16,18)
InChIKeyYFXASAUMMNXJLC-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.18
Rot. Bonds9

About N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide

N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide (PubChem CID 62186883) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
PubChem CID62186883
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)NCCOCC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-7-15-12-6-5-11(10-13(12)17(19)20)14(18)16-8-9-21-4-2/h5-6,10,15H,3-4,7-9H2,1-2H3,(H,16,18)
InChIKeyYFXASAUMMNXJLC-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

4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
4-hydrazinyl-3-nitro-N-propylbenzamide
CID 62237139
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
CID 67804708
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide?
The IUPAC name of N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide (CID 62186883) is N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide.
What is the SMILES notation for N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide?
The canonical SMILES for N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide is CCCNc1ccc(C(=O)NCCOCC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide?
The InChIKey is YFXASAUMMNXJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-7-15-12-6-5-11(10-13(12)17(19)20)14(18)16-8-9-21-4-2/h5-6,10,15H,3-4,7-9H2,1-2H3,(H,16,18).
What are the key properties of N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide?
N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide 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-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide is sourced from PubChem (CID 62186883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).