1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine

C22H37N3 — CID 159698981

IUPAC1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine
SMILESCC(C)c1cc(N2CCCC2)ccc1CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C22H37N3/c1-18(2)21-16-20(24-10-6-7-11-24)9-8-19(21)17-23-12-14-25(15-13-23)22(3,4)5/h8-9,16,18H,6-7,10-15,17H2,1-5H3
InChIKeyMXJMBENCWLCBKI-UHFFFAOYSA-N
MW343.56 g/mol
LogP4.33
Rot. Bonds4

About 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine

1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine (PubChem CID 159698981) has the molecular formula C22H37N3 and a molecular weight of 343.56 g/mol. Its IUPAC name is 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine
PubChem CID159698981
Molecular FormulaC22H37N3
Molecular Weight343.56 g/mol
Exact Mass343.30
IUPAC Name1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine
SMILESCC(C)c1cc(N2CCCC2)ccc1CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C22H37N3/c1-18(2)21-16-20(24-10-6-7-11-24)9-8-19(21)17-23-12-14-25(15-13-23)22(3,4)5/h8-9,16,18H,6-7,10-15,17H2,1-5H3
InChIKeyMXJMBENCWLCBKI-UHFFFAOYSA-N
XLogP4.33
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine (CID 159698981) is 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine is CC(C)c1cc(N2CCCC2)ccc1CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine?
The InChIKey is MXJMBENCWLCBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3/c1-18(2)21-16-20(24-10-6-7-11-24)9-8-19(21)17-23-12-14-25(15-13-23)22(3,4)5/h8-9,16,18H,6-7,10-15,17H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine?
1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine has a molecular weight of 343.56 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine is sourced from PubChem (CID 159698981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).