4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide

C18H20BrN3O2 — CID 11516640

IUPAC4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C18H20BrN3O2/c19-15-6-7-17(23)14(12-15)13-21-8-10-22(11-9-21)18(24)20-16-4-2-1-3-5-16/h1-7,12,23H,8-11,13H2,(H,20,24)
InChIKeyBLQFFRUSHWWVMD-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.50
Rot. Bonds3

About 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide

4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 11516640) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID11516640
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C18H20BrN3O2/c19-15-6-7-17(23)14(12-15)13-21-8-10-22(11-9-21)18(24)20-16-4-2-1-3-5-16/h1-7,12,23H,8-11,13H2,(H,20,24)
InChIKeyBLQFFRUSHWWVMD-UHFFFAOYSA-N
XLogP3.50
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide (CID 11516640) is 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(Cc2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is BLQFFRUSHWWVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c19-15-6-7-17(23)14(12-15)13-21-8-10-22(11-9-21)18(24)20-16-4-2-1-3-5-16/h1-7,12,23H,8-11,13H2,(H,20,24).
What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide?
4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 390.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 11516640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).