1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one

C21H31N3O2 — CID 31045053

IUPAC1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(N2CCC(NC[C@H]3CCCOC3)CC2)cc1
InChIInChI=1S/C21H31N3O2/c25-21-4-1-11-24(21)20-7-5-19(6-8-20)23-12-9-18(10-13-23)22-15-17-3-2-14-26-16-17/h5-8,17-18,22H,1-4,9-16H2/t17-/m1/s1
InChIKeyRJJYMOYZWPZSKH-QGZVFWFLSA-N
MW357.50 g/mol
LogP2.80
Rot. Bonds5

About 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one

1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one (PubChem CID 31045053) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one
PubChem CID31045053
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(N2CCC(NC[C@H]3CCCOC3)CC2)cc1
InChIInChI=1S/C21H31N3O2/c25-21-4-1-11-24(21)20-7-5-19(6-8-20)23-12-9-18(10-13-23)22-15-17-3-2-14-26-16-17/h5-8,17-18,22H,1-4,9-16H2/t17-/m1/s1
InChIKeyRJJYMOYZWPZSKH-QGZVFWFLSA-N
XLogP2.80
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.80
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

1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069
1-[4-(oxepan-4-ylamino)phenyl]pyrrolidin-2-one
CID 65081475
1-[3-(2-methylphenyl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine
CID 45213648
1-[4-[[methyl(oxolan-3-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 138546528
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-[[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino]methyl]phenyl]pyrrolidin-2-one
CID 72903842
N,N-dimethyl-4-(oxan-3-ylmethylamino)piperidine-1-carboxamide
CID 83202568
1-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxan-3-ylmethyl)piperidin-4-amine
CID 72879104
1-(4-piperazin-1-ylphenyl)pyrrolidin-2-one
CID 82513628
1-[4-[1-(oxolan-3-yl)ethylamino]phenyl]pyrrolidin-2-one
CID 115917242
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(oxan-3-yl)acetamide
CID 110862281
1-[4-[[(2-morpholin-3-ylcyclopentyl)amino]methyl]phenyl]pyrrolidin-2-one
CID 120914835

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one (CID 31045053) is 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(N2CCC(NC[C@H]3CCCOC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
The InChIKey is RJJYMOYZWPZSKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-21-4-1-11-24(21)20-7-5-19(6-8-20)23-12-9-18(10-13-23)22-15-17-3-2-14-26-16-17/h5-8,17-18,22H,1-4,9-16H2/t17-/m1/s1.
What are the key properties of 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(3R)-oxan-3-yl]methylamino]piperidin-1-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 31045053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).