(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone

C21H28N4O2 — CID 46992068

IUPAC(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCC(C)Cc1cn(C2CCN(C(=O)c3ccc4c(c3)CC(C)O4)CC2)nn1
InChIInChI=1S/C21H28N4O2/c1-14(2)10-18-13-25(23-22-18)19-6-8-24(9-7-19)21(26)16-4-5-20-17(12-16)11-15(3)27-20/h4-5,12-15,19H,6-11H2,1-3H3
InChIKeyOWFPNADHKGCIAJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.28
Rot. Bonds4

About (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone

(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 46992068) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID46992068
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCC(C)Cc1cn(C2CCN(C(=O)c3ccc4c(c3)CC(C)O4)CC2)nn1
InChIInChI=1S/C21H28N4O2/c1-14(2)10-18-13-25(23-22-18)19-6-8-24(9-7-19)21(26)16-4-5-20-17(12-16)11-15(3)27-20/h4-5,12-15,19H,6-11H2,1-3H3
InChIKeyOWFPNADHKGCIAJ-UHFFFAOYSA-N
XLogP3.28
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[[1-(oxan-4-yl)triazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 167821047
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 25306558
1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42192175
[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 126427595
1,3-benzodioxol-5-yl-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]methanone
CID 46982872
(3,5-dimethyl-1H-pyrrol-2-yl)-[4-[4-(2-hydroxypropyl)triazol-1-yl]piperidin-1-yl]methanone
CID 45186032
4-imidazol-1-yl-1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]piperidine-4-carboxylic acid
CID 95871370
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
4-methyl-9-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 119073758
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
4-methyl-2-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]-8-propyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110261168
cyclobutyl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297096

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone (CID 46992068) is (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone is CC(C)Cc1cn(C2CCN(C(=O)c3ccc4c(c3)CC(C)O4)CC2)nn1.
What is the InChIKey of (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is OWFPNADHKGCIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14(2)10-18-13-25(23-22-18)19-6-8-24(9-7-19)21(26)16-4-5-20-17(12-16)11-15(3)27-20/h4-5,12-15,19H,6-11H2,1-3H3.
What are the key properties of (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone?
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1-benzofuran-5-yl)-[4-[4-(2-methylpropyl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46992068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).