1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one

C21H24N2O2 — CID 95149643

IUPAC1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@@H](NCc1ccc2c(c1)CCO2)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H24N2O2/c1-15(22-14-16-7-8-20-18(12-16)9-11-25-20)17-4-2-5-19(13-17)23-10-3-6-21(23)24/h2,4-5,7-8,12-13,15,22H,3,6,9-11,14H2,1H3/t15-/m1/s1
InChIKeyNUZLAJJDLPENCZ-OAHLLOKOSA-N
MW336.44 g/mol
LogP3.60
Rot. Bonds5

About 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one

1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one (PubChem CID 95149643) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one
PubChem CID95149643
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@@H](NCc1ccc2c(c1)CCO2)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H24N2O2/c1-15(22-14-16-7-8-20-18(12-16)9-11-25-20)17-4-2-5-19(13-17)23-10-3-6-21(23)24/h2,4-5,7-8,12-13,15,22H,3,6,9-11,14H2,1H3/t15-/m1/s1
InChIKeyNUZLAJJDLPENCZ-OAHLLOKOSA-N
XLogP3.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81365243
1-[3-[1-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 60614108
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 60945047
1-[3-[(propan-2-ylamino)methyl]phenyl]piperidin-2-one
CID 113352085
5-[[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylamino]methyl]furan-3-carboxamide
CID 167777508
1-[3-[(1S)-1-(cyclohexylmethylamino)ethyl]phenyl]pyrrolidin-2-one
CID 124692957
1-[3-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 75471690
(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,4-dimethoxyphenyl)ethanamine
CID 94531089
1-[3-[1-[(2-chloro-6-methoxyphenyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 126798109
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97217152
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-thiophen-2-ylethanamine
CID 81398895
1-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)ethanamine
CID 43804139

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one (CID 95149643) is 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one is C[C@@H](NCc1ccc2c(c1)CCO2)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is NUZLAJJDLPENCZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(22-14-16-7-8-20-18(12-16)9-11-25-20)17-4-2-5-19(13-17)23-10-3-6-21(23)24/h2,4-5,7-8,12-13,15,22H,3,6,9-11,14H2,1H3/t15-/m1/s1.
What are the key properties of 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one?
1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 336.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 95149643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).