1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one

C16H25N3O — CID 45245717

IUPAC1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESCCC(C)N1C(=O)CCC1CCNCc1ccncc1
InChIInChI=1S/C16H25N3O/c1-3-13(2)19-15(4-5-16(19)20)8-11-18-12-14-6-9-17-10-7-14/h6-7,9-10,13,15,18H,3-5,8,11-12H2,1-2H3
InChIKeyXFQXHARRGOALEM-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.35
Rot. Bonds7

About 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one

1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one (PubChem CID 45245717) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one
PubChem CID45245717
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESCCC(C)N1C(=O)CCC1CCNCc1ccncc1
InChIInChI=1S/C16H25N3O/c1-3-13(2)19-15(4-5-16(19)20)8-11-18-12-14-6-9-17-10-7-14/h6-7,9-10,13,15,18H,3-5,8,11-12H2,1-2H3
InChIKeyXFQXHARRGOALEM-UHFFFAOYSA-N
XLogP2.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[2-(benzylamino)ethyl]-1-[(2S)-2-hydroxybutyl]pyrrolidin-2-one
CID 129490824
(5S)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-propan-2-ylpyrrolidin-2-one
CID 26348735
2-(1-methylpiperidin-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 60684733
(5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 42247085
(5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
CID 42436394
5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 45250614
(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one
CID 42164276
(5R)-5-[2-(benzylamino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one
CID 26399021
(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 125163435
1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 118754202
ethane;3-methyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 156850242
(5R)-5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 129490823

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one (CID 45245717) is 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one is CCC(C)N1C(=O)CCC1CCNCc1ccncc1.
What is the InChIKey of 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one?
The InChIKey is XFQXHARRGOALEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-13(2)19-15(4-5-16(19)20)8-11-18-12-14-6-9-17-10-7-14/h6-7,9-10,13,15,18H,3-5,8,11-12H2,1-2H3.
What are the key properties of 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one?
1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 275.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45245717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).