1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one

C17H22N4O — CID 124692405

IUPAC1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@H](NCc1cncn1C)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C17H22N4O/c1-13(19-11-16-10-18-12-20(16)2)14-5-7-15(8-6-14)21-9-3-4-17(21)22/h5-8,10,12-13,19H,3-4,9,11H2,1-2H3/t13-/m0/s1
InChIKeyDNOSIYQJJFTKPX-ZDUSSCGKSA-N
MW298.39 g/mol
LogP2.40
Rot. Bonds5

About 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one

1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 124692405) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
PubChem CID124692405
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@H](NCc1cncn1C)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C17H22N4O/c1-13(19-11-16-10-18-12-20(16)2)14-5-7-15(8-6-14)21-9-3-4-17(21)22/h5-8,10,12-13,19H,3-4,9,11H2,1-2H3/t13-/m0/s1
InChIKeyDNOSIYQJJFTKPX-ZDUSSCGKSA-N
XLogP2.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97333778
1-(4-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62997912
1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one
CID 97228964
1-[4-[1-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one;hydrochloride
CID 56820141
(1R)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405813
1-[4-[1-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 166198033
N-[(3-methylimidazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 63002109
1-[4-[1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 84598087
1-[4-[(1S)-1-[(4-cyclopropyl-1,3-thiazol-2-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97103499
1-[4-[(1S)-1-[(2-ethoxy-3-pyridinyl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97229902
1-[4-[(1S)-1-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 124744134
1-[4-(1-pyridin-4-ylethylamino)phenyl]pyrrolidin-2-one
CID 43679644

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one (CID 124692405) is 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one is C[C@H](NCc1cncn1C)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is DNOSIYQJJFTKPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13(19-11-16-10-18-12-20(16)2)14-5-7-15(8-6-14)21-9-3-4-17(21)22/h5-8,10,12-13,19H,3-4,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one?
1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 298.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 124692405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).