propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate

C18H19N3O5 — CID 33473943

IUPACpropyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5/c1-2-9-26-18(23)12-5-7-15(8-6-12)20-11-14-4-3-13(17(19)22)10-16(14)21(24)25/h3-8,10,20H,2,9,11H2,1H3,(H2,19,22)
InChIKeyFOHUALCUIPTHRJ-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.87
Rot. Bonds8

About propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate

propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate (PubChem CID 33473943) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate
PubChem CID33473943
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namepropyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5/c1-2-9-26-18(23)12-5-7-15(8-6-12)20-11-14-4-3-13(17(19)22)10-16(14)21(24)25/h3-8,10,20H,2,9,11H2,1H3,(H2,19,22)
InChIKeyFOHUALCUIPTHRJ-UHFFFAOYSA-N
XLogP2.87
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[(2-nitrophenyl)methylamino]benzoate
CID 78822749
4-ethyl-3-nitrobenzamide
CID 57169483
4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide
CID 42949730
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
CID 56803428
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide
CID 99165222
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
CID 33473873
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
4-[(4-methyl-3-nitrophenyl)methylamino]benzamide
CID 43760410

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate?
The IUPAC name of propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate (CID 33473943) is propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate.
What is the SMILES notation for propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate?
The canonical SMILES for propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate is CCCOC(=O)c1ccc(NCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate?
The InChIKey is FOHUALCUIPTHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-2-9-26-18(23)12-5-7-15(8-6-12)20-11-14-4-3-13(17(19)22)10-16(14)21(24)25/h3-8,10,20H,2,9,11H2,1H3,(H2,19,22).
What are the key properties of propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate?
propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate has a molecular weight of 357.37 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate is sourced from PubChem (CID 33473943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).