N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide

C11H18N4O5 — CID 135950192

IUPACN-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide
SMILESCC(=O)N/N=C(\C)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C11H18N4O5/c1-5(14-15-6(2)17)11-12-3-7(13-11)9(19)10(20)8(18)4-16/h3,8-10,16,18-20H,4H2,1-2H3,(H,12,13)(H,15,17)/b14-5+/t8-,9-,10-/m1/s1
InChIKeyPKLZIULWTVXTRG-PFVSEMTCSA-N
MW286.29 g/mol
LogP-1.98
Rot. Bonds6

About N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide

N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide (PubChem CID 135950192) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide
PubChem CID135950192
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC NameN-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide
SMILESCC(=O)N/N=C(\C)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C11H18N4O5/c1-5(14-15-6(2)17)11-12-3-7(13-11)9(19)10(20)8(18)4-16/h3,8-10,16,18-20H,4H2,1-2H3,(H,12,13)(H,15,17)/b14-5+/t8-,9-,10-/m1/s1
InChIKeyPKLZIULWTVXTRG-PFVSEMTCSA-N
XLogP-1.98
TPSA151.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.29
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide?
The IUPAC name of N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide (CID 135950192) is N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide.
What is the SMILES notation for N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide?
The canonical SMILES for N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide is CC(=O)N/N=C(\C)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1.
What is the InChIKey of N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide?
The InChIKey is PKLZIULWTVXTRG-PFVSEMTCSA-N. The full InChI is InChI=1S/C11H18N4O5/c1-5(14-15-6(2)17)11-12-3-7(13-11)9(19)10(20)8(18)4-16/h3,8-10,16,18-20H,4H2,1-2H3,(H,12,13)(H,15,17)/b14-5+/t8-,9-,10-/m1/s1.
What are the key properties of N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide?
N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide has a molecular weight of 286.29 g/mol, XLogP of -1.98, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide is sourced from PubChem (CID 135950192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).