4-(3-ethoxypropylamino)-3-nitrobenzamide

C12H17N3O4 — CID 43386231

IUPAC4-(3-ethoxypropylamino)-3-nitrobenzamide
SMILESCCOCCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-2-19-7-3-6-14-10-5-4-9(12(13)16)8-11(10)15(17)18/h4-5,8,14H,2-3,6-7H2,1H3,(H2,13,16)
InChIKeyPYZJZAUMXXHIFD-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.53
Rot. Bonds8

About 4-(3-ethoxypropylamino)-3-nitrobenzamide

4-(3-ethoxypropylamino)-3-nitrobenzamide (PubChem CID 43386231) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)-3-nitrobenzamide
PubChem CID43386231
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-(3-ethoxypropylamino)-3-nitrobenzamide
SMILESCCOCCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-2-19-7-3-6-14-10-5-4-9(12(13)16)8-11(10)15(17)18/h4-5,8,14H,2-3,6-7H2,1H3,(H2,13,16)
InChIKeyPYZJZAUMXXHIFD-UHFFFAOYSA-N
XLogP1.53
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.53
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'}

Analyze 4-(3-ethoxypropylamino)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide
CID 47061475
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-amino-3-(3-ethoxypropylamino)benzamide
CID 63355784
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
N-[4-(3-ethoxypropylamino)-3-nitrophenyl]-N-methylpropanamide
CID 71258719
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylamino)-3-nitrobenzamide?
The IUPAC name of 4-(3-ethoxypropylamino)-3-nitrobenzamide (CID 43386231) is 4-(3-ethoxypropylamino)-3-nitrobenzamide.
What is the SMILES notation for 4-(3-ethoxypropylamino)-3-nitrobenzamide?
The canonical SMILES for 4-(3-ethoxypropylamino)-3-nitrobenzamide is CCOCCCNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethoxypropylamino)-3-nitrobenzamide?
The InChIKey is PYZJZAUMXXHIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-7-3-6-14-10-5-4-9(12(13)16)8-11(10)15(17)18/h4-5,8,14H,2-3,6-7H2,1H3,(H2,13,16).
What are the key properties of 4-(3-ethoxypropylamino)-3-nitrobenzamide?
4-(3-ethoxypropylamino)-3-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylamino)-3-nitrobenzamide is sourced from PubChem (CID 43386231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).