[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone

C17H21ClN2O2 — CID 124689111

IUPAC[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCC[C@H]([C@@H](C)N)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O2/c1-10-14-8-13(18)5-6-15(14)22-16(10)17(21)20-7-3-4-12(9-20)11(2)19/h5-6,8,11-12H,3-4,7,9,19H2,1-2H3/t11-,12+/m1/s1
InChIKeyVZDBZZIDDKUOBW-NEPJUHHUSA-N
MW320.82 g/mol
LogP3.59
Rot. Bonds2

About [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 124689111) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID124689111
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCC[C@H]([C@@H](C)N)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C17H21ClN2O2/c1-10-14-8-13(18)5-6-15(14)22-16(10)17(21)20-7-3-4-12(9-20)11(2)19/h5-6,8,11-12H,3-4,7,9,19H2,1-2H3/t11-,12+/m1/s1
InChIKeyVZDBZZIDDKUOBW-NEPJUHHUSA-N
XLogP3.59
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119518615
(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029859
[3-(1-aminoethyl)piperidin-1-yl]-(6-chloro-2-cyclopropylquinolin-4-yl)methanone
CID 119595298
(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 129415258
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78919943
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623310
6-chloro-2-[(3R)-3-methylpiperidine-1-carbonyl]chromen-4-one
CID 29201274
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544572
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119594677
5-chloro-3-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1-benzofuran-2-carboxamide
CID 110280522
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 125135536

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone (CID 124689111) is [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCC[C@H]([C@@H](C)N)C2)oc2ccc(Cl)cc12.
What is the InChIKey of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is VZDBZZIDDKUOBW-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-10-14-8-13(18)5-6-15(14)22-16(10)17(21)20-7-3-4-12(9-20)11(2)19/h5-6,8,11-12H,3-4,7,9,19H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone?
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 320.82 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 124689111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).