N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide

C21H27N3O3 — CID 91795862

IUPACN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)Cn1ccnc1-c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-16(2)8-13-27-19-9-12-26-15-18(19)23-20(25)14-24-11-10-22-21(24)17-6-4-3-5-7-17/h3-8,10-11,18-19H,9,12-15H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyXRUBQJHCTYZMDS-MOPGFXCFSA-N
MW369.47 g/mol
LogP2.81
Rot. Bonds7

About N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide

N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide (PubChem CID 91795862) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
PubChem CID91795862
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)Cn1ccnc1-c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-16(2)8-13-27-19-9-12-26-15-18(19)23-20(25)14-24-11-10-22-21(24)17-6-4-3-5-7-17/h3-8,10-11,18-19H,9,12-15H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
InChIKeyXRUBQJHCTYZMDS-MOPGFXCFSA-N
XLogP2.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-imidazol-1-yl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 133266485
N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 133267438
2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide
CID 90647424
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 91769067
2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 91770717
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 91793058
2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
CID 91770487
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 133264846
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 91789474
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 91767668
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91763945

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide?
The IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide (CID 91795862) is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)Cn1ccnc1-c1ccccc1.
What is the InChIKey of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide?
The InChIKey is XRUBQJHCTYZMDS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16(2)8-13-27-19-9-12-26-15-18(19)23-20(25)14-24-11-10-22-21(24)17-6-4-3-5-7-17/h3-8,10-11,18-19H,9,12-15H2,1-2H3,(H,23,25)/t18-,19+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide?
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide has a molecular weight of 369.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide is sourced from PubChem (CID 91795862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).