1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one

C19H25FN2O2 — CID 97097336

IUPAC1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NCc2cc3cc(F)ccc3o2)[C@@H](CC)C1
InChIInChI=1S/C19H25FN2O2/c1-3-13-12-22(19(23)4-2)8-7-17(13)21-11-16-10-14-9-15(20)5-6-18(14)24-16/h5-6,9-10,13,17,21H,3-4,7-8,11-12H2,1-2H3/t13-,17-/m0/s1
InChIKeyPAGJQNQOABTBGA-GUYCJALGSA-N
MW332.42 g/mol
LogP3.70
Rot. Bonds5

About 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one

1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one (PubChem CID 97097336) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one
PubChem CID97097336
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NCc2cc3cc(F)ccc3o2)[C@@H](CC)C1
InChIInChI=1S/C19H25FN2O2/c1-3-13-12-22(19(23)4-2)8-7-17(13)21-11-16-10-14-9-15(20)5-6-18(14)24-16/h5-6,9-10,13,17,21H,3-4,7-8,11-12H2,1-2H3/t13-,17-/m0/s1
InChIKeyPAGJQNQOABTBGA-GUYCJALGSA-N
XLogP3.70
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CL82198
CID 2777
3-((2-Benzofuranylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453439
N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 2788390
Befuraline
CID 68664
3-{[1-(1-Benzofuran-2-yl)ethyl]amino}-5-ethyl-6-methyl-1,2-dihydropyridin-2-one
CID 454421
1-(1-Benzofuran-2-ylcarbonyl)-4-methylpiperidine
CID 977492
Cmdc.202100576, 23b
CID 146362646
5-fluoro-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 166635529
2-Benzofuranyl-4-morpholinylmethanone
CID 3819793
2-Benzofurancarboxamide, N-methyl-
CID 660372
1-((3-Methyl-1-benzofuran-2-YL)carbonyl)piperidine
CID 768762
5-Ethyl-6-methyl-3-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}-1,2-dihydropyridin-2-one
CID 454453

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one (CID 97097336) is 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](NCc2cc3cc(F)ccc3o2)[C@@H](CC)C1.
What is the InChIKey of 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one?
The InChIKey is PAGJQNQOABTBGA-GUYCJALGSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-3-13-12-22(19(23)4-2)8-7-17(13)21-11-16-10-14-9-15(20)5-6-18(14)24-16/h5-6,9-10,13,17,21H,3-4,7-8,11-12H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one?
1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one has a molecular weight of 332.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-ethyl-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97097336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).