1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one

C19H28N2O2 — CID 124565502

IUPAC1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
SMILESC[C@H]1CCCN1CCCOc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C19H28N2O2/c1-16-6-4-12-20(16)13-5-15-23-18-10-8-17(9-11-18)21-14-3-2-7-19(21)22/h8-11,16H,2-7,12-15H2,1H3/t16-/m0/s1
InChIKeyHPXLQELZQPHGRU-INIZCTEOSA-N
MW316.44 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one

1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one (PubChem CID 124565502) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
PubChem CID124565502
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
SMILESC[C@H]1CCCN1CCCOc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C19H28N2O2/c1-16-6-4-12-20(16)13-5-15-23-18-10-8-17(9-11-18)21-14-3-2-7-19(21)22/h8-11,16H,2-7,12-15H2,1H3/t16-/m0/s1
InChIKeyHPXLQELZQPHGRU-INIZCTEOSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
CID 59541730
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
CID 16662600
1-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]-4-propylpyrrolidin-2-one
CID 69107152
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
(5S)-5-[(cyclopentylamino)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16663172
5-[(cyclobutylamino)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 73301810
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16662783
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
CID 24749079
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydropyridazin-3-one
CID 57401094

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one?
The IUPAC name of 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one (CID 124565502) is 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one is C[C@H]1CCCN1CCCOc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one?
The InChIKey is HPXLQELZQPHGRU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-16-6-4-12-20(16)13-5-15-23-18-10-8-17(9-11-18)21-14-3-2-7-19(21)22/h8-11,16H,2-7,12-15H2,1H3/t16-/m0/s1.
What are the key properties of 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one?
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one has a molecular weight of 316.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one is sourced from PubChem (CID 124565502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).