[N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium

C16H26N5O4+ — CID 142039106

IUPAC[N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium
SMILES[H]/N=C(C)/N=C(\[OH2+])CCCNc1nccn([C@@H](CC)C(=O)OCC)c1=O
InChIInChI=1S/C16H25N5O4/c1-4-12(16(24)25-5-2)21-10-9-19-14(15(21)23)18-8-6-7-13(22)20-11(3)17/h9-10,12H,4-8H2,1-3H3,(H,18,19)(H2,17,20,22)/p+1/t12-/m0/s1
InChIKeyOOULFRFAEAZHNW-LBPRGKRZSA-O
MW352.42 g/mol
LogP1.07
Rot. Bonds9

About [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium

[N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium (PubChem CID 142039106) has the molecular formula C16H26N5O4+ and a molecular weight of 352.42 g/mol. Its IUPAC name is [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium.

Molecular Properties

Compound Name[N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium
PubChem CID142039106
Molecular FormulaC16H26N5O4+
Molecular Weight352.42 g/mol
Exact Mass352.20
IUPAC Name[N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium
SMILES[H]/N=C(C)/N=C(\[OH2+])CCCNc1nccn([C@@H](CC)C(=O)OCC)c1=O
InChIInChI=1S/C16H25N5O4/c1-4-12(16(24)25-5-2)21-10-9-19-14(15(21)23)18-8-6-7-13(22)20-11(3)17/h9-10,12H,4-8H2,1-3H3,(H,18,19)(H2,17,20,22)/p+1/t12-/m0/s1
InChIKeyOOULFRFAEAZHNW-LBPRGKRZSA-O
XLogP1.07
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]-2-oxopyrazin-1-yl]butanoate
CID 59909392
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]-1-(2-oxopentan-3-yl)pyrazin-2-one
CID 22969698
1-propan-2-yl-3-(propylamino)pyrazin-2-one
CID 53015093
4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanamide
CID 62940196
ethyl 3-[(4-methyl-3-oxopyrazin-2-yl)amino]propanoate
CID 62939727
3-[3-(2-aminoethoxy)propylamino]-1-propan-2-ylpyrazin-2-one
CID 106308205
1-(2-oxopentan-3-yl)-3-(1,3-thiazol-5-ylmethylamino)pyrazin-2-one
CID 22969718
3-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propane-1-sulfonamide
CID 62929851
6-[(3-oxo-4-propylpyrazin-2-yl)amino]hexanoic acid
CID 62938901
[(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
CID 142039122
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
3-(ethylamino)-1-propan-2-ylpyrazin-2-one
CID 62938422

Frequently Asked Questions

What is the IUPAC name of [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium?
The IUPAC name of [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium (CID 142039106) is [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium.
What is the SMILES notation for [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium?
The canonical SMILES for [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium is [H]/N=C(C)/N=C(\[OH2+])CCCNc1nccn([C@@H](CC)C(=O)OCC)c1=O.
What is the InChIKey of [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium?
The InChIKey is OOULFRFAEAZHNW-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H25N5O4/c1-4-12(16(24)25-5-2)21-10-9-19-14(15(21)23)18-8-6-7-13(22)20-11(3)17/h9-10,12H,4-8H2,1-3H3,(H,18,19)(H2,17,20,22)/p+1/t12-/m0/s1.
What are the key properties of [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium?
[N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium has a molecular weight of 352.42 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-ethanimidoyl-C-[3-[[4-[(2S)-1-ethoxy-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]propyl]carbonimidoyl]oxidanium is sourced from PubChem (CID 142039106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).