(2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine

C18H21N3O2 — CID 128971899

IUPAC(2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2coc3ccccc23)cn1
InChIInChI=1S/C18H21N3O2/c1-21-11-13(10-20-21)18-16(6-4-8-22-18)19-9-14-12-23-17-7-3-2-5-15(14)17/h2-3,5,7,10-12,16,18-19H,4,6,8-9H2,1H3/t16-,18+/m0/s1
InChIKeyAOMGJHLDZOTQGK-FUHWJXTLSA-N
MW311.38 g/mol
LogP3.18
Rot. Bonds4

About (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine

(2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine (PubChem CID 128971899) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine
PubChem CID128971899
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2coc3ccccc23)cn1
InChIInChI=1S/C18H21N3O2/c1-21-11-13(10-20-21)18-16(6-4-8-22-18)19-9-14-12-23-17-7-3-2-5-15(14)17/h2-3,5,7,10-12,16,18-19H,4,6,8-9H2,1H3/t16-,18+/m0/s1
InChIKeyAOMGJHLDZOTQGK-FUHWJXTLSA-N
XLogP3.18
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(furan-2-yl)butan-2-yl]-2-(8-methyl-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide
CID 5309316
1-(1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1-propanol
CID 16188284
1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
CID 16192444
3-(2-methylpyrazol-3-yl)-N-(oxan-4-ylmethyl)-1-benzofuran-7-carboxamide
CID 49789628
[3-(2-Methylpyrazol-3-yl)-1-benzofuran-7-yl]-morpholin-4-ylmethanone
CID 49795651
2-{1H,4H-Chromeno[4,3-C]pyrazol-1-YL}-N-[4-(furan-2-YL)butan-2-YL]acetamide
CID 5307788
1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-piperidinol
CID 16187564
1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-methoxypiperidine
CID 16188982
1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-(methoxymethyl)piperidine
CID 16189823
1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
CID 16190124
1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-3-piperidinol
CID 16192513
N-benzyl-3-(2-methylpyrazol-3-yl)-1-benzofuran-7-carboxamide
CID 46942436

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The IUPAC name of (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine (CID 128971899) is (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The canonical SMILES for (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine is Cn1cc([C@H]2OCCC[C@@H]2NCc2coc3ccccc23)cn1.
What is the InChIKey of (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The InChIKey is AOMGJHLDZOTQGK-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-21-11-13(10-20-21)18-16(6-4-8-22-18)19-9-14-12-23-17-7-3-2-5-15(14)17/h2-3,5,7,10-12,16,18-19H,4,6,8-9H2,1H3/t16-,18+/m0/s1.
What are the key properties of (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine?
(2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine has a molecular weight of 311.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(1-benzofuran-3-ylmethyl)-2-(1-methylpyrazol-4-yl)oxan-3-amine is sourced from PubChem (CID 128971899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).