N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide

C14H18N4O3 — CID 115548786

IUPACN-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide
SMILESCCNc1cccc(C(=O)N(CC)CCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-3-16-12-8-5-7-11(13(12)18(20)21)14(19)17(4-2)10-6-9-15/h5,7-8,16H,3-4,6,10H2,1-2H3
InChIKeyYGPDLJYZCTYBRE-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.40
Rot. Bonds7

About N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide

N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide (PubChem CID 115548786) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide
PubChem CID115548786
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide
SMILESCCNc1cccc(C(=O)N(CC)CCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-3-16-12-8-5-7-11(13(12)18(20)21)14(19)17(4-2)10-6-9-15/h5,7-8,16H,3-4,6,10H2,1-2H3
InChIKeyYGPDLJYZCTYBRE-UHFFFAOYSA-N
XLogP2.40
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide 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

N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208
3-(ethylamino)-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 115548455
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
N-ethyl-3-hydrazinyl-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 115549684
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-amino-2-bromo-N-(2-cyanoethyl)-N-ethylbenzamide
CID 113366975
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
CID 115549100
N-(2-cyanoethyl)-N-ethyl-3-fluoro-2-(propylamino)benzamide
CID 62660882
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
2-amino-N-(2-cyanoethyl)-N-ethyl-5-nitropyridine-3-carboxamide
CID 104589851

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide (CID 115548786) is N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide is CCNc1cccc(C(=O)N(CC)CCC#N)c1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide?
The InChIKey is YGPDLJYZCTYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-16-12-8-5-7-11(13(12)18(20)21)14(19)17(4-2)10-6-9-15/h5,7-8,16H,3-4,6,10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide?
N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide has a molecular weight of 290.32 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide is sourced from PubChem (CID 115548786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).