4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide

C28H33N3O2 — CID 11568461

IUPAC4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C28H33N3O2/c1-28(2,3)23-12-14-25(15-13-23)33-26-11-7-8-22(20-26)21-30-16-18-31(19-17-30)27(32)29-24-9-5-4-6-10-24/h4-15,20H,16-19,21H2,1-3H3,(H,29,32)
InChIKeyCXZLQDSHLUWMFD-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.13
Rot. Bonds5

About 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide

4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 11568461) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID11568461
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C28H33N3O2/c1-28(2,3)23-12-14-25(15-13-23)33-26-11-7-8-22(20-26)21-30-16-18-31(19-17-30)27(32)29-24-9-5-4-6-10-24/h4-15,20H,16-19,21H2,1-3H3,(H,29,32)
InChIKeyCXZLQDSHLUWMFD-UHFFFAOYSA-N
XLogP6.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide (CID 11568461) is 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide is CC(C)(C)c1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1.
What is the InChIKey of 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is CXZLQDSHLUWMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-28(2,3)23-12-14-25(15-13-23)33-26-11-7-8-22(20-26)21-30-16-18-31(19-17-30)27(32)29-24-9-5-4-6-10-24/h4-15,20H,16-19,21H2,1-3H3,(H,29,32).
What are the key properties of 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-tert-butylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 11568461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).