N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide)

C135H198N18O9 — CID 158233529

IUPACN-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide)
SMILESCC(=O)N[C@@H](C)CCc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@@H](C)Cc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@@H](C)Cc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@H](C)CCc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@H](C)Cc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@H](C)Cc1ccc(C2CN(C)C2)cc1.[3H]C(=O)NC(C)CCc1ccc(C2CN(C)C2)cc1.[3H]C(=O)NC(C)Cc1ccc(C2CN(C)C2)cc1.[3H]C(=O)NC(C)Cc1ccc(C2CN(C)C2)cc1
InChIInChI=1S/2C16H24N2O.5C15H22N2O.2C14H20N2O/c2*1-12(17-13(2)19)4-5-14-6-8-15(9-7-14)16-10-18(3)11-16;4*1-11(16-12(2)18)8-13-4-6-14(7-5-13)15-9-17(3)10-15;1-12(16-11-18)3-4-13-5-7-14(8-6-13)15-9-17(2)10-15;2*1-11(15-10-17)7-12-3-5-13(6-4-12)14-8-16(2)9-14/h2*6-9,12,16H,4-5,10-11H2,1-3H3,(H,17,19);4*4-7,11,15H,8-10H2,1-3H3,(H,16,18);5-8,11-12,15H,3-4,9-10H2,1-2H3,(H,16,18);2*3-6,10-11,14H,7-9H2,1-2H3,(H,15,17)/t2*12-;4*11-;;;/m101100.../s1/i;;;;;;11T;2*10T
InChIKeyGERGHTQGKAZQLZ-FWPXVYOJSA-N
MW2223.21 g/mol
LogP16.04
Rot. Bonds39

About N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide)

N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide) (PubChem CID 158233529) has the molecular formula C135H198N18O9 and a molecular weight of 2223.21 g/mol. Its IUPAC name is N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide).

Molecular Properties

Compound NameN-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide)
PubChem CID158233529
Molecular FormulaC135H198N18O9
Molecular Weight2223.21 g/mol
Exact Mass2221.58
IUPAC NameN-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide)
SMILESCC(=O)N[C@@H](C)CCc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@@H](C)Cc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@@H](C)Cc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@H](C)CCc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@H](C)Cc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@H](C)Cc1ccc(C2CN(C)C2)cc1.[3H]C(=O)NC(C)CCc1ccc(C2CN(C)C2)cc1.[3H]C(=O)NC(C)Cc1ccc(C2CN(C)C2)cc1.[3H]C(=O)NC(C)Cc1ccc(C2CN(C)C2)cc1
InChIInChI=1S/2C16H24N2O.5C15H22N2O.2C14H20N2O/c2*1-12(17-13(2)19)4-5-14-6-8-15(9-7-14)16-10-18(3)11-16;4*1-11(16-12(2)18)8-13-4-6-14(7-5-13)15-9-17(3)10-15;1-12(16-11-18)3-4-13-5-7-14(8-6-13)15-9-17(2)10-15;2*1-11(15-10-17)7-12-3-5-13(6-4-12)14-8-16(2)9-14/h2*6-9,12,16H,4-5,10-11H2,1-3H3,(H,17,19);4*4-7,11,15H,8-10H2,1-3H3,(H,16,18);5-8,11-12,15H,3-4,9-10H2,1-2H3,(H,16,18);2*3-6,10-11,14H,7-9H2,1-2H3,(H,15,17)/t2*12-;4*11-;;;/m101100.../s1/i;;;;;;11T;2*10T
InChIKeyGERGHTQGKAZQLZ-FWPXVYOJSA-N
XLogP16.04
TPSA291.06 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002223.21
LogP ≤ 516.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide)?
The IUPAC name of N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide) (CID 158233529) is N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide).
What is the SMILES notation for N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide)?
The canonical SMILES for N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide) is CC(=O)N[C@@H](C)CCc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@@H](C)Cc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@@H](C)Cc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@H](C)CCc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@H](C)Cc1ccc(C2CN(C)C2)cc1.CC(=O)N[C@H](C)Cc1ccc(C2CN(C)C2)cc1.[3H]C(=O)NC(C)CCc1ccc(C2CN(C)C2)cc1.[3H]C(=O)NC(C)Cc1ccc(C2CN(C)C2)cc1.[3H]C(=O)NC(C)Cc1ccc(C2CN(C)C2)cc1.
What is the InChIKey of N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide)?
The InChIKey is GERGHTQGKAZQLZ-FWPXVYOJSA-N. The full InChI is InChI=1S/2C16H24N2O.5C15H22N2O.2C14H20N2O/c2*1-12(17-13(2)19)4-5-14-6-8-15(9-7-14)16-10-18(3)11-16;4*1-11(16-12(2)18)8-13-4-6-14(7-5-13)15-9-17(3)10-15;1-12(16-11-18)3-4-13-5-7-14(8-6-13)15-9-17(2)10-15;2*1-11(15-10-17)7-12-3-5-13(6-4-12)14-8-16(2)9-14/h2*6-9,12,16H,4-5,10-11H2,1-3H3,(H,17,19);4*4-7,11,15H,8-10H2,1-3H3,(H,16,18);5-8,11-12,15H,3-4,9-10H2,1-2H3,(H,16,18);2*3-6,10-11,14H,7-9H2,1-2H3,(H,15,17)/t2*12-;4*11-;;;/m101100.../s1/i;;;;;;11T;2*10T.
What are the key properties of N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide)?
N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide) has a molecular weight of 2223.21 g/mol, XLogP of 16.04, 39 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[(2S)-4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]acetamide;N-[4-[4-(1-methylazetidin-3-yl)phenyl]butan-2-yl]-1-tritioformamide;bis(N-[(2S)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[(2R)-1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]acetamide);bis(N-[1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-yl]-1-tritioformamide) is sourced from PubChem (CID 158233529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).