2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid

C15H21N3O4 — CID 166757118

IUPAC2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
SMILESC#CC(CNC(=O)O)n1ccnc1C(C)OC1CCCCO1
InChIInChI=1S/C15H21N3O4/c1-3-12(10-17-15(19)20)18-8-7-16-14(18)11(2)22-13-6-4-5-9-21-13/h1,7-8,11-13,17H,4-6,9-10H2,2H3,(H,19,20)
InChIKeySCOQPQYXJZYDGJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.93
Rot. Bonds6

About 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid

2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid (PubChem CID 166757118) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid.

Molecular Properties

Compound Name2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
PubChem CID166757118
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
SMILESC#CC(CNC(=O)O)n1ccnc1C(C)OC1CCCCO1
InChIInChI=1S/C15H21N3O4/c1-3-12(10-17-15(19)20)18-8-7-16-14(18)11(2)22-13-6-4-5-9-21-13/h1,7-8,11-13,17H,4-6,9-10H2,2H3,(H,19,20)
InChIKeySCOQPQYXJZYDGJ-UHFFFAOYSA-N
XLogP1.93
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-4-(4-bromophenyl)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynyl]carbamic acid
CID 174235084
(3S)-5-(4-bromophenyl)-3-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]pent-4-yn-1-ol
CID 170943114
N-[(3Z,7S)-8-hydroxy-7-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]octa-1,3-dien-5-yn-4-yl]-2-methylpropane-2-sulfinamide
CID 170792780
5-iodo-3-[(1R)-1-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]propyl]-1,2-oxazole
CID 163591512
(2S)-4-[4-[4-(3-methyloxetan-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-yn-1-ol
CID 170792750
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792596
5-iodo-3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
CID 166757161
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[(4R)-4-(trifluoromethoxy)oxolan-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792786
4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]benzamide
CID 174239416
3-[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]propanoic acid
CID 175576407
1-[[4-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidine-4-carboxylic acid
CID 175576388
2-(oxan-2-yloxy)propanoic acid
CID 542280

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid?
The IUPAC name of 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid (CID 166757118) is 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid.
What is the SMILES notation for 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid?
The canonical SMILES for 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid is C#CC(CNC(=O)O)n1ccnc1C(C)OC1CCCCO1.
What is the InChIKey of 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid?
The InChIKey is SCOQPQYXJZYDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-12(10-17-15(19)20)18-8-7-16-14(18)11(2)22-13-6-4-5-9-21-13/h1,7-8,11-13,17H,4-6,9-10H2,2H3,(H,19,20).
What are the key properties of 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid?
2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid has a molecular weight of 307.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid is sourced from PubChem (CID 166757118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).