1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one

C28H46N2O2 — CID 71124367

IUPAC1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCC(c2ccc(OCCCN3[C@H](C)CC[C@H]3C)cc2)CC1
InChIInChI=1S/C28H46N2O2/c1-5-8-26(9-6-2)28(31)29-19-16-25(17-20-29)24-12-14-27(15-13-24)32-21-7-18-30-22(3)10-11-23(30)4/h12-15,22-23,25-26H,5-11,16-21H2,1-4H3/t22-,23-/m1/s1
InChIKeyLDZPTRDGPMKNPN-DHIUTWEWSA-N
MW442.69 g/mol
LogP6.25
Rot. Bonds11

About 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one

1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one (PubChem CID 71124367) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one
PubChem CID71124367
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Name1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCC(c2ccc(OCCCN3[C@H](C)CC[C@H]3C)cc2)CC1
InChIInChI=1S/C28H46N2O2/c1-5-8-26(9-6-2)28(31)29-19-16-25(17-20-29)24-12-14-27(15-13-24)32-21-7-18-30-22(3)10-11-23(30)4/h12-15,22-23,25-26H,5-11,16-21H2,1-4H3/t22-,23-/m1/s1
InChIKeyLDZPTRDGPMKNPN-DHIUTWEWSA-N
XLogP6.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 56.25
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

2-(aminomethyl)-1-(4-phenylpiperidin-1-yl)pentan-1-one
CID 65229548
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]-2-propylpentan-1-one
CID 90566288
2,5-dimethyl-1-(3-phenoxypropyl)pyrrolidine
CID 123293615
2-methyl-1-[7-[3-[4-(4-methylphenyl)piperidin-1-yl]propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
CID 21108106
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-propylpentan-1-one
CID 114501573
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
CID 7322868
2-[4-(1-methylpiperidin-4-yl)phenoxy]ethanamine
CID 115040366
2,6-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine
CID 155520534
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
2-amino-1-(4-phenylazepan-1-yl)pentan-1-one
CID 119316138

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one (CID 71124367) is 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCC(c2ccc(OCCCN3[C@H](C)CC[C@H]3C)cc2)CC1.
What is the InChIKey of 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one?
The InChIKey is LDZPTRDGPMKNPN-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-5-8-26(9-6-2)28(31)29-19-16-25(17-20-29)24-12-14-27(15-13-24)32-21-7-18-30-22(3)10-11-23(30)4/h12-15,22-23,25-26H,5-11,16-21H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one?
1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one has a molecular weight of 442.69 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]piperidin-1-yl]-2-propylpentan-1-one is sourced from PubChem (CID 71124367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).