(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide

C17H22N4O3 — CID 34952429

IUPAC(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCOc1cc2c(cc1CNC(=O)[C@@H](C)n1cncn1)O[C@@H](C)C2
InChIInChI=1S/C17H22N4O3/c1-4-23-15-6-13-5-11(2)24-16(13)7-14(15)8-19-17(22)12(3)21-10-18-9-20-21/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,22)/t11-,12+/m0/s1
InChIKeyIXIUQTXGNHQXKP-NWDGAFQWSA-N
MW330.39 g/mol
LogP1.88
Rot. Bonds6

About (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide

(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 34952429) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID34952429
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCOc1cc2c(cc1CNC(=O)[C@@H](C)n1cncn1)O[C@@H](C)C2
InChIInChI=1S/C17H22N4O3/c1-4-23-15-6-13-5-11(2)24-16(13)7-14(15)8-19-17(22)12(3)21-10-18-9-20-21/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,22)/t11-,12+/m0/s1
InChIKeyIXIUQTXGNHQXKP-NWDGAFQWSA-N
XLogP1.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119692331
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 39966609
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
1-[(2R)-2-cyanopropyl]-3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-methylurea
CID 97101155
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(3-methylphenoxy)propanamide
CID 24550152
5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide
CID 9398342
N-[(2S)-1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31736213
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-phenylimidazole-4-carboxamide
CID 18118388

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 34952429) is (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide is CCOc1cc2c(cc1CNC(=O)[C@@H](C)n1cncn1)O[C@@H](C)C2.
What is the InChIKey of (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is IXIUQTXGNHQXKP-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-23-15-6-13-5-11(2)24-16(13)7-14(15)8-19-17(22)12(3)21-10-18-9-20-21/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,22)/t11-,12+/m0/s1.
What are the key properties of (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 330.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 34952429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).