4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride

C12H19ClN4O4 — CID 156695346

IUPAC4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCCN.Cl
InChIInChI=1S/C12H18N4O4.ClH/c1-20-10-7-8(12(14)17)6-9(16(18)19)11(10)15-5-3-2-4-13;/h6-7,15H,2-5,13H2,1H3,(H2,14,17);1H
InChIKeyRKCFXZKIUAKJBJ-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.27
Rot. Bonds8

About 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride

4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride (PubChem CID 156695346) has the molecular formula C12H19ClN4O4 and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
PubChem CID156695346
Molecular FormulaC12H19ClN4O4
Molecular Weight318.76 g/mol
Exact Mass318.11
IUPAC Name4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCCN.Cl
InChIInChI=1S/C12H18N4O4.ClH/c1-20-10-7-8(12(14)17)6-9(16(18)19)11(10)15-5-3-2-4-13;/h6-7,15H,2-5,13H2,1H3,(H2,14,17);1H
InChIKeyRKCFXZKIUAKJBJ-UHFFFAOYSA-N
XLogP1.27
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride 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-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide
CID 175550903
3-bromo-5-nitro-4-(propylamino)benzamide
CID 147751999
3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
CID 131986627
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride?
The IUPAC name of 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride (CID 156695346) is 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride is COc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCCN.Cl.
What is the InChIKey of 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride?
The InChIKey is RKCFXZKIUAKJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4.ClH/c1-20-10-7-8(12(14)17)6-9(16(18)19)11(10)15-5-3-2-4-13;/h6-7,15H,2-5,13H2,1H3,(H2,14,17);1H.
What are the key properties of 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride?
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride has a molecular weight of 318.76 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride is sourced from PubChem (CID 156695346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).