N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide

C17H24N4O3 — CID 47028227

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
SMILESCCN(CC(=O)NC(C)(C#N)C(C)C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O3/c1-5-20(10-14-8-6-7-9-15(14)21(23)24)11-16(22)19-17(4,12-18)13(2)3/h6-9,13H,5,10-11H2,1-4H3,(H,19,22)
InChIKeyVHGJVKRCADKUPG-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.47
Rot. Bonds8

About N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide (PubChem CID 47028227) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
PubChem CID47028227
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
SMILESCCN(CC(=O)NC(C)(C#N)C(C)C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O3/c1-5-20(10-14-8-6-7-9-15(14)21(23)24)11-16(22)19-17(4,12-18)13(2)3/h6-9,13H,5,10-11H2,1-4H3,(H,19,22)
InChIKeyVHGJVKRCADKUPG-UHFFFAOYSA-N
XLogP2.47
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.47
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'}

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Related Compounds

2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 51940629
N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
2-[(2-bromophenyl)methyl-methylamino]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 78790067
2-[bis(furan-2-ylmethyl)amino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 8841518
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]acetamide
CID 111490028
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 46790063
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
2-[benzyl(cyclopropyl)amino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 51728153

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide (CID 47028227) is N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide is CCN(CC(=O)NC(C)(C#N)C(C)C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide?
The InChIKey is VHGJVKRCADKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-5-20(10-14-8-6-7-9-15(14)21(23)24)11-16(22)19-17(4,12-18)13(2)3/h6-9,13H,5,10-11H2,1-4H3,(H,19,22).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide has a molecular weight of 332.40 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide is sourced from PubChem (CID 47028227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).