3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide

C21H23N5O2 — CID 95226303

IUPAC3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide
SMILESCN(Cc1cccc(C(=O)Nc2cn(C)nn2)c1)C[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C21H23N5O2/c1-25(13-18-11-16-7-3-4-9-19(16)28-18)12-15-6-5-8-17(10-15)21(27)22-20-14-26(2)24-23-20/h3-10,14,18H,11-13H2,1-2H3,(H,22,27)/t18-/m0/s1
InChIKeyQFBNCTXMDVZOIN-SFHVURJKSA-N
MW377.45 g/mol
LogP2.50
Rot. Bonds6

About 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide

3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide (PubChem CID 95226303) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide
PubChem CID95226303
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide
SMILESCN(Cc1cccc(C(=O)Nc2cn(C)nn2)c1)C[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C21H23N5O2/c1-25(13-18-11-16-7-3-4-9-19(16)28-18)12-15-6-5-8-17(10-15)21(27)22-20-14-26(2)24-23-20/h3-10,14,18H,11-13H2,1-2H3,(H,22,27)/t18-/m0/s1
InChIKeyQFBNCTXMDVZOIN-SFHVURJKSA-N
XLogP2.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide?
The IUPAC name of 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide (CID 95226303) is 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide.
What is the SMILES notation for 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide?
The canonical SMILES for 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide is CN(Cc1cccc(C(=O)Nc2cn(C)nn2)c1)C[C@@H]1Cc2ccccc2O1.
What is the InChIKey of 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide?
The InChIKey is QFBNCTXMDVZOIN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-25(13-18-11-16-7-3-4-9-19(16)28-18)12-15-6-5-8-17(10-15)21(27)22-20-14-26(2)24-23-20/h3-10,14,18H,11-13H2,1-2H3,(H,22,27)/t18-/m0/s1.
What are the key properties of 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide?
3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide has a molecular weight of 377.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]methyl]-N-(1-methyltriazol-4-yl)benzamide is sourced from PubChem (CID 95226303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).