N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide

C13H16N4O3 — CID 88687711

IUPACN-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide
SMILESCCN(CC#N)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O3/c1-2-16(9-7-14)10-8-15-13(18)11-3-5-12(6-4-11)17(19)20/h3-6H,2,8-10H2,1H3,(H,15,18)
InChIKeyMUOGKTOLCUPXLF-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.17
Rot. Bonds7

About N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide

N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide (PubChem CID 88687711) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide
PubChem CID88687711
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide
SMILESCCN(CC#N)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O3/c1-2-16(9-7-14)10-8-15-13(18)11-3-5-12(6-4-11)17(19)20/h3-6H,2,8-10H2,1H3,(H,15,18)
InChIKeyMUOGKTOLCUPXLF-UHFFFAOYSA-N
XLogP1.17
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate
CID 143645766
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide
CID 15741730
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
3-amino-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 62682092
N-[2-[ethyl(propyl)amino]ethyl]-4-methylbenzamide
CID 143916034
diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride
CID 16571
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide (CID 88687711) is N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide is CCN(CC#N)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide?
The InChIKey is MUOGKTOLCUPXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-2-16(9-7-14)10-8-15-13(18)11-3-5-12(6-4-11)17(19)20/h3-6H,2,8-10H2,1H3,(H,15,18).
What are the key properties of N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide?
N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide has a molecular weight of 276.30 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 88687711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).