1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one

C23H35N3O2 — CID 46988870

IUPAC1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1c1ccc(N2CCC(NC3CCOC(C)(C)C3)CC2)cc1
InChIInChI=1S/C23H35N3O2/c1-17-4-9-22(27)26(17)21-7-5-20(6-8-21)25-13-10-18(11-14-25)24-19-12-15-28-23(2,3)16-19/h5-8,17-19,24H,4,9-16H2,1-3H3
InChIKeyQFRNGGSZICUDFZ-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.72
Rot. Bonds4

About 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one

1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one (PubChem CID 46988870) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one
PubChem CID46988870
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1c1ccc(N2CCC(NC3CCOC(C)(C)C3)CC2)cc1
InChIInChI=1S/C23H35N3O2/c1-17-4-9-22(27)26(17)21-7-5-20(6-8-21)25-13-10-18(11-14-25)24-19-12-15-28-23(2,3)16-19/h5-8,17-19,24H,4,9-16H2,1-3H3
InChIKeyQFRNGGSZICUDFZ-UHFFFAOYSA-N
XLogP3.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethyloxan-4-yl)-1-phenylpiperidin-4-amine
CID 103904738
N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine
CID 47000556
5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one
CID 46986888
2-cyclopentyl-N-[3-[4-[[(4S)-2,2-dimethyloxan-4-yl]amino]piperidin-1-yl]phenyl]acetamide
CID 26404894
1-(4-tert-butylphenyl)-5-methylpyrrolidin-2-one
CID 70667423
(4R)-N-[(4S)-2,2-dimethyloxan-4-yl]-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
CID 124756093
N-(2,2-dimethyloxan-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 83033630
N-(2,6-dimethyloxan-4-yl)-2,2-dimethyloxan-4-amine
CID 83033712
N-(2,2-dimethyloxan-4-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 83033541
1-butan-2-yl-3-[(2,2-dimethyloxan-4-yl)amino]pyrrolidine-2,5-dione
CID 83033573
1-ethyl-4-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrrolidin-2-one
CID 56715047
1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrrolidin-2-one
CID 168593452

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one (CID 46988870) is 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one is CC1CCC(=O)N1c1ccc(N2CCC(NC3CCOC(C)(C)C3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one?
The InChIKey is QFRNGGSZICUDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-17-4-9-22(27)26(17)21-7-5-20(6-8-21)25-13-10-18(11-14-25)24-19-12-15-28-23(2,3)16-19/h5-8,17-19,24H,4,9-16H2,1-3H3.
What are the key properties of 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one?
1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one has a molecular weight of 385.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 46988870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).