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

C19H25N5O2 — CID 31135048

IUPAC[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESCNCc1cn(CC2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)nn1
InChIInChI=1S/C19H25N5O2/c1-20-11-16-13-24(22-21-16)12-14-6-8-23(9-7-14)19(25)18-10-15-4-2-3-5-17(15)26-18/h2-5,13-14,18,20H,6-12H2,1H3/t18-/m1/s1
InChIKeyWVXGBPZTFVJFML-GOSISDBHSA-N
MW355.44 g/mol
LogP1.24
Rot. Bonds5

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

[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 31135048) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID31135048
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESCNCc1cn(CC2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)nn1
InChIInChI=1S/C19H25N5O2/c1-20-11-16-13-24(22-21-16)12-14-6-8-23(9-7-14)19(25)18-10-15-4-2-3-5-17(15)26-18/h2-5,13-14,18,20H,6-12H2,1H3/t18-/m1/s1
InChIKeyWVXGBPZTFVJFML-GOSISDBHSA-N
XLogP1.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 45180063
2,3-dihydro-1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545517
2,3-dihydro-1-benzofuran-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646983
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 62061970
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
2,3-dihydro-1-benzofuran-2-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304626
2,3-dihydro-1-benzofuran-2-yl-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55478981
[(3S)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 119934449
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methanone
CID 95324469
[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 51238687
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
N-[2-[1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
CID 25377042

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (CID 31135048) is [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is CNCc1cn(CC2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)nn1.
What is the InChIKey of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is WVXGBPZTFVJFML-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-20-11-16-13-24(22-21-16)12-14-6-8-23(9-7-14)19(25)18-10-15-4-2-3-5-17(15)26-18/h2-5,13-14,18,20H,6-12H2,1H3/t18-/m1/s1.
What are the key properties of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 31135048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).