(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine

C20H26FN3O — CID 129001362

IUPAC(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1NC1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H26FN3O/c1-2-24-10-9-22-20(24)19-18(4-3-11-25-19)23-17-12-15(13-17)14-5-7-16(21)8-6-14/h5-10,15,17-19,23H,2-4,11-13H2,1H3/t15?,17?,18-,19-/m0/s1
InChIKeyQBGHFEBGQPSPCY-FYOYPEGLSA-N
MW343.45 g/mol
LogP3.80
Rot. Bonds5

About (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine

(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine (PubChem CID 129001362) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine
PubChem CID129001362
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1NC1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H26FN3O/c1-2-24-10-9-22-20(24)19-18(4-3-11-25-19)23-17-12-15(13-17)14-5-7-16(21)8-6-14/h5-10,15,17-19,23H,2-4,11-13H2,1H3/t15?,17?,18-,19-/m0/s1
InChIKeyQBGHFEBGQPSPCY-FYOYPEGLSA-N
XLogP3.80
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]piperidin-3-amine
CID 128998209
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2R)-1-(2-fluorophenyl)propan-2-yl]oxan-3-amine
CID 124620783
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(thiolan-3-yl)oxolan-3-amine
CID 128966063
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(imidazo[1,2-a]pyridin-5-ylmethyl)oxan-3-amine
CID 128971761
(2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine
CID 128976477
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine
CID 129400645
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]oxan-3-amine
CID 129400618
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-5-fluoropyrimidin-2-amine
CID 128967819
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128993767
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2R)-4-(furan-2-yl)butan-2-yl]oxan-3-amine
CID 129400622
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 136581065
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]oxan-3-amine
CID 129400637

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine?
The IUPAC name of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine (CID 129001362) is (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine.
What is the SMILES notation for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine?
The canonical SMILES for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine is CCn1ccnc1[C@H]1OCCC[C@@H]1NC1CC(c2ccc(F)cc2)C1.
What is the InChIKey of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine?
The InChIKey is QBGHFEBGQPSPCY-FYOYPEGLSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-2-24-10-9-22-20(24)19-18(4-3-11-25-19)23-17-12-15(13-17)14-5-7-16(21)8-6-14/h5-10,15,17-19,23H,2-4,11-13H2,1H3/t15?,17?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine?
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine has a molecular weight of 343.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[3-(4-fluorophenyl)cyclobutyl]oxan-3-amine is sourced from PubChem (CID 129001362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).