4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide

C18H19Br2N3O — CID 11648132

IUPAC4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2ccc(Br)c(Br)c2)CC1
InChIInChI=1S/C18H19Br2N3O/c19-16-7-6-14(12-17(16)20)13-22-8-10-23(11-9-22)18(24)21-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,21,24)
InChIKeyKTNPJMRXAGAGBC-UHFFFAOYSA-N
MW453.18 g/mol
LogP4.56
Rot. Bonds3

About 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide

4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 11648132) has the molecular formula C18H19Br2N3O and a molecular weight of 453.18 g/mol. Its IUPAC name is 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID11648132
Molecular FormulaC18H19Br2N3O
Molecular Weight453.18 g/mol
Exact Mass450.99
IUPAC Name4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2ccc(Br)c(Br)c2)CC1
InChIInChI=1S/C18H19Br2N3O/c19-16-7-6-14(12-17(16)20)13-22-8-10-23(11-9-22)18(24)21-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,21,24)
InChIKeyKTNPJMRXAGAGBC-UHFFFAOYSA-N
XLogP4.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.18
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide (CID 11648132) is 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(Cc2ccc(Br)c(Br)c2)CC1.
What is the InChIKey of 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is KTNPJMRXAGAGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2N3O/c19-16-7-6-14(12-17(16)20)13-22-8-10-23(11-9-22)18(24)21-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,21,24).
What are the key properties of 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 453.18 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dibromophenyl)methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 11648132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).