3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate

C12H16N4O6 — CID 175091688

IUPAC3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCOC(N)=O
InChIInChI=1S/C12H16N4O6/c1-21-9-6-7(11(13)17)5-8(16(19)20)10(9)15-3-2-4-22-12(14)18/h5-6,15H,2-4H2,1H3,(H2,13,17)(H2,14,18)
InChIKeySPFGBTAVLZBSRC-UHFFFAOYSA-N
MW312.28 g/mol
LogP0.60
Rot. Bonds8

About 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate

3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate (PubChem CID 175091688) has the molecular formula C12H16N4O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate.

Molecular Properties

Compound Name3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
PubChem CID175091688
Molecular FormulaC12H16N4O6
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCOC(N)=O
InChIInChI=1S/C12H16N4O6/c1-21-9-6-7(11(13)17)5-8(16(19)20)10(9)15-3-2-4-22-12(14)18/h5-6,15H,2-4H2,1H3,(H2,13,17)(H2,14,18)
InChIKeySPFGBTAVLZBSRC-UHFFFAOYSA-N
XLogP0.60
TPSA159.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
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-bromo-5-nitro-4-(propylamino)benzamide
CID 147751999
3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214
3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide
CID 175550903
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide
CID 47061475

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate?
The IUPAC name of 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate (CID 175091688) is 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate.
What is the SMILES notation for 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate?
The canonical SMILES for 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate is COc1cc(C(N)=O)cc([N+](=O)[O-])c1NCCCOC(N)=O.
What is the InChIKey of 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate?
The InChIKey is SPFGBTAVLZBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O6/c1-21-9-6-7(11(13)17)5-8(16(19)20)10(9)15-3-2-4-22-12(14)18/h5-6,15H,2-4H2,1H3,(H2,13,17)(H2,14,18).
What are the key properties of 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate?
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate has a molecular weight of 312.28 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate is sourced from PubChem (CID 175091688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).