N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide

C12H17N3O2 — CID 146098118

IUPACN-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide
SMILESCC#CC(=O)NCC(CCO)c1cncn1C
InChIInChI=1S/C12H17N3O2/c1-3-4-12(17)14-7-10(5-6-16)11-8-13-9-15(11)2/h8-10,16H,5-7H2,1-2H3,(H,14,17)
InChIKeyZXCCSPDHQVOSKR-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.03
Rot. Bonds5

About N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide

N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide (PubChem CID 146098118) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide
PubChem CID146098118
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide
SMILESCC#CC(=O)NCC(CCO)c1cncn1C
InChIInChI=1S/C12H17N3O2/c1-3-4-12(17)14-7-10(5-6-16)11-8-13-9-15(11)2/h8-10,16H,5-7H2,1-2H3,(H,14,17)
InChIKeyZXCCSPDHQVOSKR-UHFFFAOYSA-N
XLogP0.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylimidazol-4-yl)-4-[(3,6,7-trimethylquinoxalin-2-yl)amino]butan-1-ol
CID 167810094
N-[2,3-dihydroxy-3-(3-methylimidazol-4-yl)propyl]acetamide
CID 170829461
2-(methylamino)-2-(3-methylimidazol-4-yl)ethanol
CID 66117358
3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 66117786
2-hydroxy-2-(3-methylimidazol-4-yl)acetic acid;hydrochloride
CID 86813184
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799
(2R)-2-(but-2-ynoylamino)-4-hydroxybutanoic acid
CID 107987058
4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol
CID 171893204
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042
4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid
CID 66117662
2-(dimethylamino)-N-methyl-2-(3-methylimidazol-4-yl)acetamide
CID 146125345
ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
CID 66118831

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide?
The IUPAC name of N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide (CID 146098118) is N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide.
What is the SMILES notation for N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide?
The canonical SMILES for N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide is CC#CC(=O)NCC(CCO)c1cncn1C.
What is the InChIKey of N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide?
The InChIKey is ZXCCSPDHQVOSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-4-12(17)14-7-10(5-6-16)11-8-13-9-15(11)2/h8-10,16H,5-7H2,1-2H3,(H,14,17).
What are the key properties of N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide?
N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide has a molecular weight of 235.29 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-2-(3-methylimidazol-4-yl)butyl]but-2-ynamide is sourced from PubChem (CID 146098118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).