4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid

C13H18N4O6 — CID 131986543

IUPAC4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCCNC(=O)O
InChIInChI=1S/C13H18N4O6/c1-23-10-7-8(12(14)18)6-9(17(21)22)11(10)15-4-2-3-5-16-13(19)20/h6-7,15-16H,2-5H2,1H3,(H2,14,18)(H,19,20)
InChIKeyHIYHNYMWKCCQEI-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.16
Rot. Bonds9

About 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid

4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid (PubChem CID 131986543) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
PubChem CID131986543
Molecular FormulaC13H18N4O6
Molecular Weight326.31 g/mol
Exact Mass326.12
IUPAC Name4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCCNC(=O)O
InChIInChI=1S/C13H18N4O6/c1-23-10-7-8(12(14)18)6-9(17(21)22)11(10)15-4-2-3-5-16-13(19)20/h6-7,15-16H,2-5H2,1H3,(H2,14,18)(H,19,20)
InChIKeyHIYHNYMWKCCQEI-UHFFFAOYSA-N
XLogP1.16
TPSA156.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.16
H-Bond Donors ≤ 54
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'}

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Related Compounds

4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
CID 156695346
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
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
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
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate
CID 164554307
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid?
The IUPAC name of 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid (CID 131986543) is 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid.
What is the SMILES notation for 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid?
The canonical SMILES for 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid is COc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCCNC(=O)O.
What is the InChIKey of 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid?
The InChIKey is HIYHNYMWKCCQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O6/c1-23-10-7-8(12(14)18)6-9(17(21)22)11(10)15-4-2-3-5-16-13(19)20/h6-7,15-16H,2-5H2,1H3,(H2,14,18)(H,19,20).
What are the key properties of 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid?
4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid has a molecular weight of 326.31 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid is sourced from PubChem (CID 131986543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).