ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium

C14H22N3O3+ — CID 8683690

IUPACethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
SMILESCCNC(=O)C[NH+](CC)[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-4-15-14(18)10-16(5-2)11(3)12-7-6-8-13(9-12)17(19)20/h6-9,11H,4-5,10H2,1-3H3,(H,15,18)/p+1/t11-/m0/s1
InChIKeyUFJWKXFMAPHPJH-NSHDSACASA-O
MW280.35 g/mol
LogP0.70
Rot. Bonds7

About ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium

ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium (PubChem CID 8683690) has the molecular formula C14H22N3O3+ and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium.

Molecular Properties

Compound Nameethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
PubChem CID8683690
Molecular FormulaC14H22N3O3+
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Nameethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
SMILESCCNC(=O)C[NH+](CC)[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-4-15-14(18)10-16(5-2)11(3)12-7-6-8-13(9-12)17(19)20/h6-9,11H,4-5,10H2,1-3H3,(H,15,18)/p+1/t11-/m0/s1
InChIKeyUFJWKXFMAPHPJH-NSHDSACASA-O
XLogP0.70
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium
CID 8791556
N-ethyl-2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43574201
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)propanamide
CID 106592192
methyl-[2-(4-methylanilino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium
CID 8785941
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
CID 106592096
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium?
The IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium (CID 8683690) is ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium.
What is the SMILES notation for ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium?
The canonical SMILES for ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium is CCNC(=O)C[NH+](CC)[C@@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium?
The InChIKey is UFJWKXFMAPHPJH-NSHDSACASA-O. The full InChI is InChI=1S/C14H21N3O3/c1-4-15-14(18)10-16(5-2)11(3)12-7-6-8-13(9-12)17(19)20/h6-9,11H,4-5,10H2,1-3H3,(H,15,18)/p+1/t11-/m0/s1.
What are the key properties of ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium?
ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium has a molecular weight of 280.35 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-(ethylamino)-2-oxoethyl]-[(1S)-1-(3-nitrophenyl)ethyl]azanium is sourced from PubChem (CID 8683690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).