1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine

C25H43N3O — CID 167386719

IUPAC1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
SMILESCC(C)CN1CC[C@@H](OCCCN2CCN(Cc3ccc(C(C)C)cc3)CC2)C1
InChIInChI=1S/C25H43N3O/c1-21(2)18-28-12-10-25(20-28)29-17-5-11-26-13-15-27(16-14-26)19-23-6-8-24(9-7-23)22(3)4/h6-9,21-22,25H,5,10-20H2,1-4H3/t25-/m1/s1
InChIKeyRBBGLTXOEWNJEM-RUZDIDTESA-N
MW401.64 g/mol
LogP4.06
Rot. Bonds10

About 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine

1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine (PubChem CID 167386719) has the molecular formula C25H43N3O and a molecular weight of 401.64 g/mol. Its IUPAC name is 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
PubChem CID167386719
Molecular FormulaC25H43N3O
Molecular Weight401.64 g/mol
Exact Mass401.34
IUPAC Name1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
SMILESCC(C)CN1CC[C@@H](OCCCN2CCN(Cc3ccc(C(C)C)cc3)CC2)C1
InChIInChI=1S/C25H43N3O/c1-21(2)18-28-12-10-25(20-28)29-17-5-11-26-13-15-27(16-14-26)19-23-6-8-24(9-7-23)22(3)4/h6-9,21-22,25H,5,10-20H2,1-4H3/t25-/m1/s1
InChIKeyRBBGLTXOEWNJEM-RUZDIDTESA-N
XLogP4.06
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine?
The IUPAC name of 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine (CID 167386719) is 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine?
The canonical SMILES for 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine is CC(C)CN1CC[C@@H](OCCCN2CCN(Cc3ccc(C(C)C)cc3)CC2)C1.
What is the InChIKey of 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine?
The InChIKey is RBBGLTXOEWNJEM-RUZDIDTESA-N. The full InChI is InChI=1S/C25H43N3O/c1-21(2)18-28-12-10-25(20-28)29-17-5-11-26-13-15-27(16-14-26)19-23-6-8-24(9-7-23)22(3)4/h6-9,21-22,25H,5,10-20H2,1-4H3/t25-/m1/s1.
What are the key properties of 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine?
1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine has a molecular weight of 401.64 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine is sourced from PubChem (CID 167386719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).