4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide

C12H14N4O3 — CID 62161602

IUPAC4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
SMILESCCN(CCC#N)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O3/c1-2-15(7-3-6-13)12(17)9-4-5-10(14)11(8-9)16(18)19/h4-5,8H,2-3,7,14H2,1H3
InChIKeyPPTOWGJPZAVLKC-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.55
Rot. Bonds5

About 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide

4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide (PubChem CID 62161602) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
PubChem CID62161602
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
SMILESCCN(CCC#N)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O3/c1-2-15(7-3-6-13)12(17)9-4-5-10(14)11(8-9)16(18)19/h4-5,8H,2-3,7,14H2,1H3
InChIKeyPPTOWGJPZAVLKC-UHFFFAOYSA-N
XLogP1.55
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60699382
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide
CID 46558439
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 47796734
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
2-amino-N-(2-cyanoethyl)-N-ethyl-5-nitropyridine-3-carboxamide
CID 104589851
4-amino-N-ethyl-3-nitro-N-phenylbenzamide
CID 60650996
ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
CID 124926429
N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
CID 103725271

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide (CID 62161602) is 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide is CCN(CCC#N)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide?
The InChIKey is PPTOWGJPZAVLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-15(7-3-6-13)12(17)9-4-5-10(14)11(8-9)16(18)19/h4-5,8H,2-3,7,14H2,1H3.
What are the key properties of 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide?
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide has a molecular weight of 262.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide is sourced from PubChem (CID 62161602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).