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

C21H22N4O3 — CID 39966609

IUPACN-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCOc1cc2c(cc1CNC(=O)c1ccc(-n3cncn3)cc1)O[C@@H](C)C2
InChIInChI=1S/C21H22N4O3/c1-3-27-19-9-16-8-14(2)28-20(16)10-17(19)11-23-21(26)15-4-6-18(7-5-15)25-13-22-12-24-25/h4-7,9-10,12-14H,3,8,11H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyCETATOBQVCKWIH-AWEZNQCLSA-N
MW378.43 g/mol
LogP2.92
Rot. Bonds6

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

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 39966609) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID39966609
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCOc1cc2c(cc1CNC(=O)c1ccc(-n3cncn3)cc1)O[C@@H](C)C2
InChIInChI=1S/C21H22N4O3/c1-3-27-19-9-16-8-14(2)28-20(16)10-17(19)11-23-21(26)15-4-6-18(7-5-15)25-13-22-12-24-25/h4-7,9-10,12-14H,3,8,11H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyCETATOBQVCKWIH-AWEZNQCLSA-N
XLogP2.92
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 9401671
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide
CID 18126153
(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
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-propan-2-yloxybenzamide
CID 18274536
5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide
CID 9398342
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112798267
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-phenylimidazole-4-carboxamide
CID 18118388
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
4-[[[N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111381238
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 41190713
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-(3-fluorophenoxy)benzamide
CID 166328037

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 39966609) is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide is CCOc1cc2c(cc1CNC(=O)c1ccc(-n3cncn3)cc1)O[C@@H](C)C2.
What is the InChIKey of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is CETATOBQVCKWIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-27-19-9-16-8-14(2)28-20(16)10-17(19)11-23-21(26)15-4-6-18(7-5-15)25-13-22-12-24-25/h4-7,9-10,12-14H,3,8,11H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide?
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 378.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 39966609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).