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

C25H27N3O2 — CID 11704069

IUPAC4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C25H27N3O2/c1-20-10-12-23(13-11-20)30-24-9-5-6-21(18-24)19-27-14-16-28(17-15-27)25(29)26-22-7-3-2-4-8-22/h2-13,18H,14-17,19H2,1H3,(H,26,29)
InChIKeyOMBKKJNDLJGHQA-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.14
Rot. Bonds5

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

4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 11704069) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID11704069
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCc1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C25H27N3O2/c1-20-10-12-23(13-11-20)30-24-9-5-6-21(18-24)19-27-14-16-28(17-15-27)25(29)26-22-7-3-2-4-8-22/h2-13,18H,14-17,19H2,1H3,(H,26,29)
InChIKeyOMBKKJNDLJGHQA-UHFFFAOYSA-N
XLogP5.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide (CID 11704069) is 4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide is Cc1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1.
What is the InChIKey of 4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is OMBKKJNDLJGHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-20-10-12-23(13-11-20)30-24-9-5-6-21(18-24)19-27-14-16-28(17-15-27)25(29)26-22-7-3-2-4-8-22/h2-13,18H,14-17,19H2,1H3,(H,26,29).
What are the key properties of 4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide?
4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 11704069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).