1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one

C18H24N4O — CID 97228964

IUPAC1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@H](NCCCn1ccnc1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H24N4O/c1-15(20-9-3-11-21-13-10-19-14-21)16-5-7-17(8-6-16)22-12-2-4-18(22)23/h5-8,10,13-15,20H,2-4,9,11-12H2,1H3/t15-/m0/s1
InChIKeyLHXZNJUFMPGCOB-HNNXBMFYSA-N
MW312.42 g/mol
LogP2.75
Rot. Bonds7

About 1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one

1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one (PubChem CID 97228964) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one
PubChem CID97228964
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one
SMILESC[C@H](NCCCn1ccnc1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H24N4O/c1-15(20-9-3-11-21-13-10-19-14-21)16-5-7-17(8-6-16)22-12-2-4-18(22)23/h5-8,10,13-15,20H,2-4,9,11-12H2,1H3/t15-/m0/s1
InChIKeyLHXZNJUFMPGCOB-HNNXBMFYSA-N
XLogP2.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1S)-1-[(3-methylimidazol-4-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 124692405
3-imidazol-1-yl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 28993976
1-[4-(1-pyridin-4-ylethylamino)phenyl]pyrrolidin-2-one
CID 43679644
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 41156699
1-[4-[(1R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 97333778
N-(2-imidazol-1-ylethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 60695962
3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811
1-[4-[(1S)-1-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]ethyl]phenyl]pyrrolidin-2-one
CID 124744134
2-(methylamino)-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119755928
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride
CID 19429517
N-(1-cyclobutylethyl)-3-imidazol-1-ylpropan-1-amine
CID 115704905
N-[(1R)-1-cyclopropylethyl]-3-imidazol-1-ylpropan-1-amine
CID 28993992

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one (CID 97228964) is 1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one is C[C@H](NCCCn1ccnc1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is LHXZNJUFMPGCOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-15(20-9-3-11-21-13-10-19-14-21)16-5-7-17(8-6-16)22-12-2-4-18(22)23/h5-8,10,13-15,20H,2-4,9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one?
1-[4-[(1S)-1-(3-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 312.42 g/mol, XLogP of 2.75, 7 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-imidazol-1-ylpropylamino)ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 97228964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).