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

C16H25N3O3 — CID 51940629

IUPAC2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCCN(CC(=O)N[C@@H](C)C(C)C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-5-18(11-16(20)17-13(4)12(2)3)10-14-8-6-7-9-15(14)19(21)22/h6-9,12-13H,5,10-11H2,1-4H3,(H,17,20)/t13-/m0/s1
InChIKeyXNKUCFGCAAQHCC-ZDUSSCGKSA-N
MW307.39 g/mol
LogP2.58
Rot. Bonds8

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

2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide (PubChem CID 51940629) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide
PubChem CID51940629
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCCN(CC(=O)N[C@@H](C)C(C)C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-5-18(11-16(20)17-13(4)12(2)3)10-14-8-6-7-9-15(14)19(21)22/h6-9,12-13H,5,10-11H2,1-4H3,(H,17,20)/t13-/m0/s1
InChIKeyXNKUCFGCAAQHCC-ZDUSSCGKSA-N
XLogP2.58
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 47028227
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine
CID 63063149
2-(2-nitrophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 874422
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2-[ethyl-[(2-hydrazinyl-3-nitrophenyl)methyl]amino]acetamide
CID 107353155
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide (CID 51940629) is 2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide is CCN(CC(=O)N[C@@H](C)C(C)C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The InChIKey is XNKUCFGCAAQHCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-5-18(11-16(20)17-13(4)12(2)3)10-14-8-6-7-9-15(14)19(21)22/h6-9,12-13H,5,10-11H2,1-4H3,(H,17,20)/t13-/m0/s1.
What are the key properties of 2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide?
2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide has a molecular weight of 307.39 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 51940629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).