N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

C21H29N3O2 — CID 50958995

IUPACN-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
SMILESCCc1nc([C@@H]2C[C@H](NC(C)=O)C[C@H](CCc3ccccc3)O2)c(C)[nH]1
InChIInChI=1S/C21H29N3O2/c1-4-20-22-14(2)21(24-20)19-13-17(23-15(3)25)12-18(26-19)11-10-16-8-6-5-7-9-16/h5-9,17-19H,4,10-13H2,1-3H3,(H,22,24)(H,23,25)/t17-,18+,19+/m1/s1
InChIKeyWHHSEXZTRKWCPD-QYZOEREBSA-N
MW355.48 g/mol
LogP3.64
Rot. Bonds6

About N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide (PubChem CID 50958995) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
PubChem CID50958995
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
SMILESCCc1nc([C@@H]2C[C@H](NC(C)=O)C[C@H](CCc3ccccc3)O2)c(C)[nH]1
InChIInChI=1S/C21H29N3O2/c1-4-20-22-14(2)21(24-20)19-13-17(23-15(3)25)12-18(26-19)11-10-16-8-6-5-7-9-16/h5-9,17-19H,4,10-13H2,1-3H3,(H,22,24)(H,23,25)/t17-,18+,19+/m1/s1
InChIKeyWHHSEXZTRKWCPD-QYZOEREBSA-N
XLogP3.64
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide (CID 50958995) is N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide is CCc1nc([C@@H]2C[C@H](NC(C)=O)C[C@H](CCc3ccccc3)O2)c(C)[nH]1.
What is the InChIKey of N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
The InChIKey is WHHSEXZTRKWCPD-QYZOEREBSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-20-22-14(2)21(24-20)19-13-17(23-15(3)25)12-18(26-19)11-10-16-8-6-5-7-9-16/h5-9,17-19H,4,10-13H2,1-3H3,(H,22,24)(H,23,25)/t17-,18+,19+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide?
N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide has a molecular weight of 355.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-(2-ethyl-5-methyl-1H-imidazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide is sourced from PubChem (CID 50958995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).