[1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium

C12H20N3O3+ — CID 144920880

IUPAC[1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium
SMILES[H]/[O+]=C(\O)CCC(C)(C)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C12H19N3O3/c1-12(2,5-3-10(16)17)11(18)14-6-4-9-7-13-8-15-9/h7-8H,3-6H2,1-2H3,(H,13,15)(H,14,18)(H,16,17)/p+1
InChIKeyINZULBSUNFLIMY-UHFFFAOYSA-O
MW254.31 g/mol
LogP0.94
Rot. Bonds7

About [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium

[1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium (PubChem CID 144920880) has the molecular formula C12H20N3O3+ and a molecular weight of 254.31 g/mol. Its IUPAC name is [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium.

Molecular Properties

Compound Name[1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium
PubChem CID144920880
Molecular FormulaC12H20N3O3+
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name[1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium
SMILES[H]/[O+]=C(\O)CCC(C)(C)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C12H19N3O3/c1-12(2,5-3-10(16)17)11(18)14-6-4-9-7-13-8-15-9/h7-8H,3-6H2,1-2H3,(H,13,15)(H,14,18)(H,16,17)/p+1
InChIKeyINZULBSUNFLIMY-UHFFFAOYSA-O
XLogP0.94
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylpentanamide
CID 65232151
2-[acetyl(methyl)amino]-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpropanamide
CID 59900869
3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 65231716
(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 65232379
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid
CID 126647448
tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
CID 10588966
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386
4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 65232349
3,3-dimethyloxane-2,6-dione;2-(1H-imidazol-5-yl)ethanamine;5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoic acid;5-methoxy-2,2-dimethyl-5-oxopentanoic acid;methyl 5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentanoate
CID 159393411

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium?
The IUPAC name of [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium (CID 144920880) is [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium.
What is the SMILES notation for [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium?
The canonical SMILES for [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium is [H]/[O+]=C(\O)CCC(C)(C)C(=O)NCCc1cnc[nH]1.
What is the InChIKey of [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium?
The InChIKey is INZULBSUNFLIMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,5-3-10(16)17)11(18)14-6-4-9-7-13-8-15-9/h7-8H,3-6H2,1-2H3,(H,13,15)(H,14,18)(H,16,17)/p+1.
What are the key properties of [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium?
[1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium has a molecular weight of 254.31 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-5-[2-(1H-imidazol-5-yl)ethylamino]-4,4-dimethyl-5-oxopentylidene]oxidanium is sourced from PubChem (CID 144920880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).